3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid

C21H23ClN2O6S — CID 92888037

IUPAC3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
SMILESCCOC(=O)[C@H]1CCCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccccc2Cl)C1
InChIInChI=1S/C21H23ClN2O6S/c1-2-30-21(27)15-6-5-11-24(13-15)18-10-9-14(20(25)26)12-17(18)23-31(28,29)19-8-4-3-7-16(19)22/h3-4,7-10,12,15,23H,2,5-6,11,13H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyARPIAJRGFOCAOR-HNNXBMFYSA-N
MW466.94 g/mol
LogP3.62
Rot. Bonds7

About 3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid

3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid (PubChem CID 92888037) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
PubChem CID92888037
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
SMILESCCOC(=O)[C@H]1CCCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccccc2Cl)C1
InChIInChI=1S/C21H23ClN2O6S/c1-2-30-21(27)15-6-5-11-24(13-15)18-10-9-14(20(25)26)12-17(18)23-31(28,29)19-8-4-3-7-16(19)22/h3-4,7-10,12,15,23H,2,5-6,11,13H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyARPIAJRGFOCAOR-HNNXBMFYSA-N
XLogP3.62
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292374
4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 92888041
3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid
CID 53052820
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-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064070
5-[(2,4-dimethylphenyl)sulfonylamino]-6-(3-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 53056762
3-[(2-chlorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 4801006
3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292378
3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888076
5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887912
3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888089

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid?
The IUPAC name of 3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid (CID 92888037) is 3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid is CCOC(=O)[C@H]1CCCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccccc2Cl)C1.
What is the InChIKey of 3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid?
The InChIKey is ARPIAJRGFOCAOR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-2-30-21(27)15-6-5-11-24(13-15)18-10-9-14(20(25)26)12-17(18)23-31(28,29)19-8-4-3-7-16(19)22/h3-4,7-10,12,15,23H,2,5-6,11,13H2,1H3,(H,25,26)/t15-/m0/s1.
What are the key properties of 3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid?
3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid has a molecular weight of 466.94 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid is sourced from PubChem (CID 92888037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).