AH51109
841290-81-1 | R406
Manufacturer: A2B Chem
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CatalogNumber
AH51109
ChemicalName
R406
CasNumber
841290-81-1
MolecularFormula
C28H29FN6O8S
MolecularWeight
628.6286632000001
MdlNumber
MFCD18385012
Smiles
OS(=O)(=O)c1ccccc1.COc1cc(Nc2ncc(c(n2)Nc2ccc3c(n2)NC(=O)C(O3)(C)C)F)cc(c1OC)OC
Complexity
874
Covalently-bondedUnitCount
2
HeavyAtomCount
44
HydrogenBondAcceptorCount
14
HydrogenBondDonorCount
4
RotatableBondCount
8
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CatalogNumber: AH51109
ChemicalName: R406
CasNumber: 841290-81-1
MolecularFormula: C28H29FN6O8S
MolecularWeight: 628.6286632000001
MdlNumber: MFCD18385012
Smiles: OS(=O)(=O)c1ccccc1.COc1cc(Nc2ncc(c(n2)Nc2ccc3c(n2)NC(=O)C(O3)(C)C)F)cc(c1OC)OC
Complexity: 874
Covalently-bondedUnitCount: 2
HeavyAtomCount: 44
HydrogenBondAcceptorCount: 14
HydrogenBondDonorCount: 4
RotatableBondCount: 8
CatalogNumber:
AH51109
ChemicalName:
R406
CasNumber:
841290-81-1
MolecularFormula:
C28H29FN6O8S
MolecularWeight:
628.6286632000001
MdlNumber:
MFCD18385012
Smiles:
OS(=O)(=O)c1ccccc1.COc1cc(Nc2ncc(c(n2)Nc2ccc3c(n2)NC(=O)C(O3)(C)C)F)cc(c1OC)OC
Complexity:
874
Covalently-bondedUnitCount:
2
HeavyAtomCount:
44
HydrogenBondAcceptorCount:
14
HydrogenBondDonorCount:
4
RotatableBondCount:
8
CatalogNumber: AH51110
ChemicalName: Regorafenib HCl
CasNumber: 835621-07-3
MolecularFormula: C21H16Cl2F4N4O3
MolecularWeight: 519.2764
MdlNumber: MFCD22417053
Smiles: CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)NC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl.Cl
Complexity: 686
Covalently-bondedUnitCount: 2
HeavyAtomCount: 34
HydrogenBondAcceptorCount: 8
HydrogenBondDonorCount: 4
RotatableBondCount: 5
CatalogNumber:
AH51110
ChemicalName:
Regorafenib HCl
CasNumber:
835621-07-3
MolecularFormula:
C21H16Cl2F4N4O3
MolecularWeight:
519.2764
MdlNumber:
MFCD22417053
Smiles:
CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)NC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl.Cl
Complexity:
686
Covalently-bondedUnitCount:
2
HeavyAtomCount:
34
HydrogenBondAcceptorCount:
8
HydrogenBondDonorCount:
4
RotatableBondCount:
5
CatalogNumber: __
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Smiles: C=CCNc1c(O)cc2c(c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(C)/[C@@H]([C@H](/C=C/C=C(/C(=O)N2)C)OC)OC(=O)N)O
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Smiles:
C=CCNc1c(O)cc2c(c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(C)/[C@@H]([C@H](/C=C/C=C(/C(=O)N2)C)OC)OC(=O)N)O
Complexity:
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HydrogenBondAcceptorCount:
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HydrogenBondDonorCount:
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RotatableBondCount:
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Smiles: C=CCNc1c(O)cc2c(c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(C)/[C@@H]([C@H](C=CC=C(C(=O)N2)C)OC)OC(=O)N)O.Cl
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
CatalogNumber:
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ChemicalName:
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CasNumber:
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MolecularFormula:
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MolecularWeight:
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Smiles:
C=CCNc1c(O)cc2c(c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(C)/[C@@H]([C@H](C=CC=C(C(=O)N2)C)OC)OC(=O)N)O.Cl
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__