AH51172
854107-55-4 | Ponesimod
Manufacturer: A2B Chem
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CatalogNumber
AH51172
ChemicalName
Ponesimod
CasNumber
854107-55-4
MolecularFormula
C23H25ClN2O4S
MolecularWeight
460.9736
MdlNumber
MFCD18207776
Smiles
CCCN=C1S/C(=C\c2ccc(c(c2)Cl)OC[C@@H](CO)O)/C(=O)N1c1ccccc1C
Complexity
674
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
1
DefinedBondStereocenterCount
1
HeavyAtomCount
31
HydrogenBondAcceptorCount
6
HydrogenBondDonorCount
2
RotatableBondCount
8
Xlogp3
4.6
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CatalogNumber: AH51172
ChemicalName: Ponesimod
CasNumber: 854107-55-4
MolecularFormula: C23H25ClN2O4S
MolecularWeight: 460.9736
MdlNumber: MFCD18207776
Smiles: CCCN=C1S/C(=C\c2ccc(c(c2)Cl)OC[C@@H](CO)O)/C(=O)N1c1ccccc1C
Complexity: 674
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 1
DefinedBondStereocenterCount: 1
HeavyAtomCount: 31
HydrogenBondAcceptorCount: 6
HydrogenBondDonorCount: 2
RotatableBondCount: 8
Xlogp3: 4.6
CatalogNumber:
AH51172
ChemicalName:
Ponesimod
CasNumber:
854107-55-4
MolecularFormula:
C23H25ClN2O4S
MolecularWeight:
460.9736
MdlNumber:
MFCD18207776
Smiles:
CCCN=C1S/C(=C\c2ccc(c(c2)Cl)OC[C@@H](CO)O)/C(=O)N1c1ccccc1C
Complexity:
674
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
1
DefinedBondStereocenterCount:
1
HeavyAtomCount:
31
HydrogenBondAcceptorCount:
6
HydrogenBondDonorCount:
2
RotatableBondCount:
8
Xlogp3:
4.6
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: O=C(C(C(=O)O)(C)C)NCC(C(F)(F)F)(F)F
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
O=C(C(C(=O)O)(C)C)NCC(C(F)(F)F)(F)F
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CCc1cnn2c1nc(Cl)cc2NCc1ccc[n+](c1)[O-]
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CCc1cnn2c1nc(Cl)cc2NCc1ccc[n+](c1)[O-]
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CNC(=O)CN1CCC(CC1)Oc1cc2c(ncnc2cc1OC)Nc1cccc(c1F)Cl
Complexity: 641
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: 4
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CNC(=O)CN1CCC(CC1)Oc1cc2c(ncnc2cc1OC)Nc1cccc(c1F)Cl
Complexity:
641
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
4