4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid

C14H18ClNO4S — CID 93267676

IUPAC4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid
SMILESCC[C@@H]1CCCCN1S(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H18ClNO4S/c1-2-11-5-3-4-8-16(11)21(19,20)13-9-10(14(17)18)6-7-12(13)15/h6-7,9,11H,2-5,8H2,1H3,(H,17,18)/t11-/m1/s1
InChIKeyOULQUNFQNLNIPL-LLVKDONJSA-N
MW331.82 g/mol
LogP2.99
Rot. Bonds4

About 4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid

4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid (PubChem CID 93267676) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid
PubChem CID93267676
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid
SMILESCC[C@@H]1CCCCN1S(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H18ClNO4S/c1-2-11-5-3-4-8-16(11)21(19,20)13-9-10(14(17)18)6-7-12(13)15/h6-7,9,11H,2-5,8H2,1H3,(H,17,18)/t11-/m1/s1
InChIKeyOULQUNFQNLNIPL-LLVKDONJSA-N
XLogP2.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic 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

methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate
CID 85496512
4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 80695012
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 60973510
(2R)-1-(5-carboxy-2-chlorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 2100876
4-chloro-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 54898052
4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid
CID 102694755
4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 104689863
4-chloro-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 80695525
methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 66261324
1-(4-bromo-2-chlorophenyl)sulfonyl-2-ethylpiperidine
CID 42999354
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 60973394
1-(3,4-dichloro-2-methoxyphenyl)sulfonyl-2-ethylpiperidine
CID 47071466

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid (CID 93267676) is 4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid is CC[C@@H]1CCCCN1S(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is OULQUNFQNLNIPL-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-2-11-5-3-4-8-16(11)21(19,20)13-9-10(14(17)18)6-7-12(13)15/h6-7,9,11H,2-5,8H2,1H3,(H,17,18)/t11-/m1/s1.
What are the key properties of 4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid?
4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 331.82 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 93267676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).