4-[3-[(3S)-3-(methanesulfonamido)piperidin-1-yl]-3-oxopropyl]benzoic acid

C16H22N2O5S — CID 125151434

IUPAC4-[3-[(3S)-3-(methanesulfonamido)piperidin-1-yl]-3-oxopropyl]benzoic acid
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)CCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H22N2O5S/c1-24(22,23)17-14-3-2-10-18(11-14)15(19)9-6-12-4-7-13(8-5-12)16(20)21/h4-5,7-8,14,17H,2-3,6,9-11H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyJJVSBYGJGOELIP-AWEZNQCLSA-N
MW354.43 g/mol
LogP0.86
Rot. Bonds6

About 4-[3-[(3S)-3-(methanesulfonamido)piperidin-1-yl]-3-oxopropyl]benzoic acid

4-[3-[(3S)-3-(methanesulfonamido)piperidin-1-yl]-3-oxopropyl]benzoic acid (PubChem CID 125151434) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-[3-[(3S)-3-(methanesulfonamido)piperidin-1-yl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(3S)-3-(methanesulfonamido)piperidin-1-yl]-3-oxopropyl]benzoic acid
PubChem CID125151434
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name4-[3-[(3S)-3-(methanesulfonamido)piperidin-1-yl]-3-oxopropyl]benzoic acid
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)CCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H22N2O5S/c1-24(22,23)17-14-3-2-10-18(11-14)15(19)9-6-12-4-7-13(8-5-12)16(20)21/h4-5,7-8,14,17H,2-3,6,9-11H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyJJVSBYGJGOELIP-AWEZNQCLSA-N
XLogP0.86
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-[(3S)-3-(methanesulfonamido)piperidin-1-yl]-3-oxopropyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[2-(4-phenylphenyl)acetyl]piperidin-3-yl]methanesulfonamide
CID 47029348
N-[1-[3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]methanesulfonamide
CID 55484384
3-(4-bromophenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119492298
1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 119489331
3-(4-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 62535020
3-[3-(methanesulfonamido)piperidine-1-carbonyl]benzoic acid
CID 126773299
N-[(3S)-1-[3-(2-methylphenoxy)propanoyl]piperidin-3-yl]methanesulfonamide
CID 97072958
N-[1-(4-aminobenzoyl)piperidin-3-yl]methanesulfonamide
CID 60945770
N-[1-[2-(2-methylthiophen-3-yl)acetyl]piperidin-3-yl]methanesulfonamide
CID 154838972
N,N-diethyl-4-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119489192
N-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-3-yl]methanesulfonamide
CID 55679023
N-[1-(5-methylfuran-2-carbonyl)piperidin-3-yl]methanesulfonamide
CID 47184451

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3S)-3-(methanesulfonamido)piperidin-1-yl]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[(3S)-3-(methanesulfonamido)piperidin-1-yl]-3-oxopropyl]benzoic acid (CID 125151434) is 4-[3-[(3S)-3-(methanesulfonamido)piperidin-1-yl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[(3S)-3-(methanesulfonamido)piperidin-1-yl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[(3S)-3-(methanesulfonamido)piperidin-1-yl]-3-oxopropyl]benzoic acid is CS(=O)(=O)N[C@H]1CCCN(C(=O)CCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[3-[(3S)-3-(methanesulfonamido)piperidin-1-yl]-3-oxopropyl]benzoic acid?
The InChIKey is JJVSBYGJGOELIP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-24(22,23)17-14-3-2-10-18(11-14)15(19)9-6-12-4-7-13(8-5-12)16(20)21/h4-5,7-8,14,17H,2-3,6,9-11H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of 4-[3-[(3S)-3-(methanesulfonamido)piperidin-1-yl]-3-oxopropyl]benzoic acid?
4-[3-[(3S)-3-(methanesulfonamido)piperidin-1-yl]-3-oxopropyl]benzoic acid has a molecular weight of 354.43 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3S)-3-(methanesulfonamido)piperidin-1-yl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 125151434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).