2-[3-(4-carboxyphenyl)piperidin-1-yl]sulfonylbenzoic acid

C19H19NO6S — CID 72878133

IUPAC2-[3-(4-carboxyphenyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(C2CCCN(S(=O)(=O)c3ccccc3C(=O)O)C2)cc1
InChIInChI=1S/C19H19NO6S/c21-18(22)14-9-7-13(8-10-14)15-4-3-11-20(12-15)27(25,26)17-6-2-1-5-16(17)19(23)24/h1-2,5-10,15H,3-4,11-12H2,(H,21,22)(H,23,24)
InChIKeyBEWCIEBKHJJJEC-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.65
Rot. Bonds5

About 2-[3-(4-carboxyphenyl)piperidin-1-yl]sulfonylbenzoic acid

2-[3-(4-carboxyphenyl)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 72878133) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-[3-(4-carboxyphenyl)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[3-(4-carboxyphenyl)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID72878133
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name2-[3-(4-carboxyphenyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(C2CCCN(S(=O)(=O)c3ccccc3C(=O)O)C2)cc1
InChIInChI=1S/C19H19NO6S/c21-18(22)14-9-7-13(8-10-14)15-4-3-11-20(12-15)27(25,26)17-6-2-1-5-16(17)19(23)24/h1-2,5-10,15H,3-4,11-12H2,(H,21,22)(H,23,24)
InChIKeyBEWCIEBKHJJJEC-UHFFFAOYSA-N
XLogP2.65
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97191248
2-(azetidin-1-ylsulfonyl)benzoic acid
CID 43440231
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid
CID 60952156
2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 62941328
1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
CID 90608668
3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane
CID 121146381
methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 47091704
3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 63743648
methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate
CID 90608691
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
[2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride
CID 120999042
N,N-dimethyl-3-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzamide
CID 99931342

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-carboxyphenyl)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-[3-(4-carboxyphenyl)piperidin-1-yl]sulfonylbenzoic acid (CID 72878133) is 2-[3-(4-carboxyphenyl)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[3-(4-carboxyphenyl)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-[3-(4-carboxyphenyl)piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1ccc(C2CCCN(S(=O)(=O)c3ccccc3C(=O)O)C2)cc1.
What is the InChIKey of 2-[3-(4-carboxyphenyl)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is BEWCIEBKHJJJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c21-18(22)14-9-7-13(8-10-14)15-4-3-11-20(12-15)27(25,26)17-6-2-1-5-16(17)19(23)24/h1-2,5-10,15H,3-4,11-12H2,(H,21,22)(H,23,24).
What are the key properties of 2-[3-(4-carboxyphenyl)piperidin-1-yl]sulfonylbenzoic acid?
2-[3-(4-carboxyphenyl)piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 389.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-carboxyphenyl)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 72878133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).