3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoic acid

C24H29ClN2O5S — CID 11518837

IUPAC3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoic acid
SMILESCC1(C)CCNC(=O)[C@H](N(Cc2ccc(CCC(=O)O)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H29ClN2O5S/c1-24(2)13-14-26-23(30)21(15-24)27(33(31,32)20-10-8-19(25)9-11-20)16-18-5-3-17(4-6-18)7-12-22(28)29/h3-6,8-11,21H,7,12-16H2,1-2H3,(H,26,30)(H,28,29)/t21-/m1/s1
InChIKeyDUHVBUGYZYVPRS-OAQYLSRUSA-N
MW493.03 g/mol
LogP3.85
Rot. Bonds8

About 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoic acid

3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoic acid (PubChem CID 11518837) has the molecular formula C24H29ClN2O5S and a molecular weight of 493.03 g/mol. Its IUPAC name is 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoic acid
PubChem CID11518837
Molecular FormulaC24H29ClN2O5S
Molecular Weight493.03 g/mol
Exact Mass492.15
IUPAC Name3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoic acid
SMILESCC1(C)CCNC(=O)[C@H](N(Cc2ccc(CCC(=O)O)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H29ClN2O5S/c1-24(2)13-14-26-23(30)21(15-24)27(33(31,32)20-10-8-19(25)9-11-20)16-18-5-3-17(4-6-18)7-12-22(28)29/h3-6,8-11,21H,7,12-16H2,1-2H3,(H,26,30)(H,28,29)/t21-/m1/s1
InChIKeyDUHVBUGYZYVPRS-OAQYLSRUSA-N
XLogP3.85
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoic acid (CID 11518837) is 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoic acid is CC1(C)CCNC(=O)[C@H](N(Cc2ccc(CCC(=O)O)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoic acid?
The InChIKey is DUHVBUGYZYVPRS-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29ClN2O5S/c1-24(2)13-14-26-23(30)21(15-24)27(33(31,32)20-10-8-19(25)9-11-20)16-18-5-3-17(4-6-18)7-12-22(28)29/h3-6,8-11,21H,7,12-16H2,1-2H3,(H,26,30)(H,28,29)/t21-/m1/s1.
What are the key properties of 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoic acid?
3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoic acid has a molecular weight of 493.03 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 11518837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).