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

C24H29ClN2O5S — CID 11591291

IUPAC3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C24H29ClN2O5S/c1-24(2,23(29)30)15-17-6-8-18(9-7-17)16-27(21-5-3-4-14-26-22(21)28)33(31,32)20-12-10-19(25)11-13-20/h6-13,21H,3-5,14-16H2,1-2H3,(H,26,28)(H,29,30)/t21-/m1/s1
InChIKeyQJYSPCAUETVMGI-OAQYLSRUSA-N
MW493.03 g/mol
LogP3.85
Rot. Bonds8

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

3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 11591291) has the molecular formula C24H29ClN2O5S and a molecular weight of 493.03 g/mol. Its IUPAC name is 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID11591291
Molecular FormulaC24H29ClN2O5S
Molecular Weight493.03 g/mol
Exact Mass492.15
IUPAC Name3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C24H29ClN2O5S/c1-24(2,23(29)30)15-17-6-8-18(9-7-17)16-27(21-5-3-4-14-26-22(21)28)33(31,32)20-12-10-19(25)11-13-20/h6-13,21H,3-5,14-16H2,1-2H3,(H,26,28)(H,29,30)/t21-/m1/s1
InChIKeyQJYSPCAUETVMGI-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)-2-oxoazepan-3-yl]amino]methyl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]-2,2-dimethylpropanoic acid (CID 11591291) is 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is QJYSPCAUETVMGI-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29ClN2O5S/c1-24(2,23(29)30)15-17-6-8-18(9-7-17)16-27(21-5-3-4-14-26-22(21)28)33(31,32)20-12-10-19(25)11-13-20/h6-13,21H,3-5,14-16H2,1-2H3,(H,26,28)(H,29,30)/t21-/m1/s1.
What are the key properties of 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]-2,2-dimethylpropanoic acid?
3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]-2,2-dimethylpropanoic 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)-2-oxoazepan-3-yl]amino]methyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 11591291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).