4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-3-chlorobenzoic acid

C12H13ClN2O5S — CID 146131026

IUPAC4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-3-chlorobenzoic acid
SMILESNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H13ClN2O5S/c13-8-6-7(12(17)18)3-4-10(8)21(19,20)15-5-1-2-9(15)11(14)16/h3-4,6,9H,1-2,5H2,(H2,14,16)(H,17,18)/t9-/m1/s1
InChIKeySUBCJZDVYZVZOU-SECBINFHSA-N
MW332.77 g/mol
LogP0.68
Rot. Bonds4

About 4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-3-chlorobenzoic acid

4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-3-chlorobenzoic acid (PubChem CID 146131026) has the molecular formula C12H13ClN2O5S and a molecular weight of 332.77 g/mol. Its IUPAC name is 4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-3-chlorobenzoic acid
PubChem CID146131026
Molecular FormulaC12H13ClN2O5S
Molecular Weight332.77 g/mol
Exact Mass332.02
IUPAC Name4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-3-chlorobenzoic acid
SMILESNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H13ClN2O5S/c13-8-6-7(12(17)18)3-4-10(8)21(19,20)15-5-1-2-9(15)11(14)16/h3-4,6,9H,1-2,5H2,(H2,14,16)(H,17,18)/t9-/m1/s1
InChIKeySUBCJZDVYZVZOU-SECBINFHSA-N
XLogP0.68
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(5-carboxy-2-chlorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 2100876
1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43084223
1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 60519923
4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 146131022
1-(2-amino-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43258628
4-chloro-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 54898052
(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid
CID 91440757
(2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105195
(2R)-1-(4-tert-butylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2392292
5-(2-carbamoylpiperidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 43229158
1-[4-(aminomethyl)-2-methylphenyl]sulfonylpyrrolidine-2-carboxamide
CID 106996648
1-(2-chloro-4-methylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 47305164

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-3-chlorobenzoic acid?
The IUPAC name of 4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-3-chlorobenzoic acid (CID 146131026) is 4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-3-chlorobenzoic acid.
What is the SMILES notation for 4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-3-chlorobenzoic acid?
The canonical SMILES for 4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-3-chlorobenzoic acid is NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-3-chlorobenzoic acid?
The InChIKey is SUBCJZDVYZVZOU-SECBINFHSA-N. The full InChI is InChI=1S/C12H13ClN2O5S/c13-8-6-7(12(17)18)3-4-10(8)21(19,20)15-5-1-2-9(15)11(14)16/h3-4,6,9H,1-2,5H2,(H2,14,16)(H,17,18)/t9-/m1/s1.
What are the key properties of 4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-3-chlorobenzoic acid?
4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-3-chlorobenzoic acid has a molecular weight of 332.77 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-3-chlorobenzoic acid is sourced from PubChem (CID 146131026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).