3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid

C20H22N2O5S — CID 1355806

IUPAC3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H22N2O5S/c1-14-8-9-15(13-18(14)28(26,27)22-10-3-2-4-11-22)19(23)21-17-7-5-6-16(12-17)20(24)25/h5-9,12-13H,2-4,10-11H2,1H3,(H,21,23)(H,24,25)
InChIKeyGSXCJWVGOGSXDC-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.12
Rot. Bonds5

About 3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid

3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid (PubChem CID 1355806) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
PubChem CID1355806
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H22N2O5S/c1-14-8-9-15(13-18(14)28(26,27)22-10-3-2-4-11-22)19(23)21-17-7-5-6-16(12-17)20(24)25/h5-9,12-13H,2-4,10-11H2,1H3,(H,21,23)(H,24,25)
InChIKeyGSXCJWVGOGSXDC-UHFFFAOYSA-N
XLogP3.12
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
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2-(3,5-Dimethylpiperidino)-5-[(phenylsulfonyl)amino]benzoic acid
CID 2804709
Besunide
CID 37386
3-[Butyl(phenyl)sulfamoyl]benzoic acid
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3-{Benzyl[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid?
The IUPAC name of 3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid (CID 1355806) is 3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid?
The canonical SMILES for 3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid is Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid?
The InChIKey is GSXCJWVGOGSXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-14-8-9-15(13-18(14)28(26,27)22-10-3-2-4-11-22)19(23)21-17-7-5-6-16(12-17)20(24)25/h5-9,12-13H,2-4,10-11H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid?
3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid has a molecular weight of 402.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 1355806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).