4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid

C22H26N2O6S — CID 92888041

IUPAC4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid
SMILESCCOC(=O)[C@H]1CCCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cccc(C)c2)C1
InChIInChI=1S/C22H26N2O6S/c1-3-30-22(27)17-7-5-11-24(14-17)20-10-9-16(21(25)26)13-19(20)23-31(28,29)18-8-4-6-15(2)12-18/h4,6,8-10,12-13,17,23H,3,5,7,11,14H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyPSGLNNLOYLPLCG-KRWDZBQOSA-N
MW446.53 g/mol
LogP3.27
Rot. Bonds7

About 4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid

4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 92888041) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid
PubChem CID92888041
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid
SMILESCCOC(=O)[C@H]1CCCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cccc(C)c2)C1
InChIInChI=1S/C22H26N2O6S/c1-3-30-22(27)17-7-5-11-24(14-17)20-10-9-16(21(25)26)13-19(20)23-31(28,29)18-8-4-6-15(2)12-18/h4,6,8-10,12-13,17,23H,3,5,7,11,14H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyPSGLNNLOYLPLCG-KRWDZBQOSA-N
XLogP3.27
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]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

3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92888037
3-[(3-methylphenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055949
3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid
CID 53052820
3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064070
3-[(4-chlorobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064002
4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-3-[(2-fluorobenzoyl)amino]benzoic acid
CID 95064018
3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 92866738
3-[(3-fluorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292372
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054006
3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766503
3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888085
5-[(2,4-dimethylphenyl)sulfonylamino]-6-(3-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 53056762

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid (CID 92888041) is 4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid is CCOC(=O)[C@H]1CCCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cccc(C)c2)C1.
What is the InChIKey of 4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is PSGLNNLOYLPLCG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-3-30-22(27)17-7-5-11-24(14-17)20-10-9-16(21(25)26)13-19(20)23-31(28,29)18-8-4-6-15(2)12-18/h4,6,8-10,12-13,17,23H,3,5,7,11,14H2,1-2H3,(H,25,26)/t17-/m0/s1.
What are the key properties of 4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid?
4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 446.53 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 92888041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).