AE35984
1230487-00-9 | Siponimod
Manufacturer: A2B Chem
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CatalogNumber
AE35984
ChemicalName
Siponimod
CasNumber
1230487-00-9
MolecularFormula
C29H35F3N2O3
MolecularWeight
516.595
MdlNumber
MFCD26142651
Smiles
CCc1cc(ccc1CN1CC(C1)C(=O)O)C(=NOCc1ccc(c(c1)C(F)(F)F)C1CCCCC1)C
Complexity
777
Covalently-bondedUnitCount
1
DefinedBondStereocenterCount
1
HeavyAtomCount
37
HydrogenBondAcceptorCount
8
HydrogenBondDonorCount
1
RotatableBondCount
9
Xlogp3
4.8
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CatalogNumber: AE35984
ChemicalName: Siponimod
CasNumber: 1230487-00-9
MolecularFormula: C29H35F3N2O3
MolecularWeight: 516.595
MdlNumber: MFCD26142651
Smiles: CCc1cc(ccc1CN1CC(C1)C(=O)O)C(=NOCc1ccc(c(c1)C(F)(F)F)C1CCCCC1)C
Complexity: 777
Covalently-bondedUnitCount: 1
DefinedBondStereocenterCount: 1
HeavyAtomCount: 37
HydrogenBondAcceptorCount: 8
HydrogenBondDonorCount: 1
RotatableBondCount: 9
Xlogp3: 4.8
CatalogNumber:
AE35984
ChemicalName:
Siponimod
CasNumber:
1230487-00-9
MolecularFormula:
C29H35F3N2O3
MolecularWeight:
516.595
MdlNumber:
MFCD26142651
Smiles:
CCc1cc(ccc1CN1CC(C1)C(=O)O)C(=NOCc1ccc(c(c1)C(F)(F)F)C1CCCCC1)C
Complexity:
777
Covalently-bondedUnitCount:
1
DefinedBondStereocenterCount:
1
HeavyAtomCount:
37
HydrogenBondAcceptorCount:
8
HydrogenBondDonorCount:
1
RotatableBondCount:
9
Xlogp3:
4.8
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
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Smiles: Clc1ccc(c(c1)/C(=N/NC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)/C)O
Complexity: __
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DefinedBondStereocenterCount: __
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HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
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Smiles:
Clc1ccc(c(c1)/C(=N/NC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)/C)O
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
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Smiles: Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cc(cc2)C(=O)O)ccc(c1)OS(=O)(=O)C(F)(F)F
Complexity: __
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DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
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Smiles:
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cc(cc2)C(=O)O)ccc(c1)OS(=O)(=O)C(F)(F)F
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
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MolecularWeight: __
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Smiles: CCCCCNC(=O)N1CCC(C1)CN(Cc1ccc(s1)[N+](=O)[O-])Cc1ccc(cc1)Cl
Complexity: __
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CCCCCNC(=O)N1CCC(C1)CN(Cc1ccc(s1)[N+](=O)[O-])Cc1ccc(cc1)Cl
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__