2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid

C12H12ClF2NO4S — CID 167775188

IUPAC2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2C[C@H](F)C[C@H](F)C2)cc1Cl
InChIInChI=1S/C12H12ClF2NO4S/c13-11-4-9(1-2-10(11)12(17)18)21(19,20)16-5-7(14)3-8(15)6-16/h1-2,4,7-8H,3,5-6H2,(H,17,18)/t7-,8+
InChIKeyMOLAXBKKJLZWCR-OCAPTIKFSA-N
MW339.75 g/mol
LogP2.11
Rot. Bonds3

About 2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid

2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid (PubChem CID 167775188) has the molecular formula C12H12ClF2NO4S and a molecular weight of 339.75 g/mol. Its IUPAC name is 2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid
PubChem CID167775188
Molecular FormulaC12H12ClF2NO4S
Molecular Weight339.75 g/mol
Exact Mass339.01
IUPAC Name2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2C[C@H](F)C[C@H](F)C2)cc1Cl
InChIInChI=1S/C12H12ClF2NO4S/c13-11-4-9(1-2-10(11)12(17)18)21(19,20)16-5-7(14)3-8(15)6-16/h1-2,4,7-8H,3,5-6H2,(H,17,18)/t7-,8+
InChIKeyMOLAXBKKJLZWCR-OCAPTIKFSA-N
XLogP2.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.75
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-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

2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid
CID 107216439
4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid
CID 107090004
2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79188651
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid
CID 104656470
2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylsulfonyl)benzoic acid
CID 167769272
2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid
CID 66391343
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012946
2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid
CID 136547952
2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid
CID 154841751
2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215234
(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411226
2-chloro-4-(oxazinan-2-ylsulfonyl)benzoic acid
CID 107090245

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid (CID 167775188) is 2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)N2C[C@H](F)C[C@H](F)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is MOLAXBKKJLZWCR-OCAPTIKFSA-N. The full InChI is InChI=1S/C12H12ClF2NO4S/c13-11-4-9(1-2-10(11)12(17)18)21(19,20)16-5-7(14)3-8(15)6-16/h1-2,4,7-8H,3,5-6H2,(H,17,18)/t7-,8+.
What are the key properties of 2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid?
2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 339.75 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 167775188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).