5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid

C13H16N2O5S — CID 43079082

IUPAC5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(N)=O)cc1C(=O)O
InChIInChI=1S/C13H16N2O5S/c1-8-4-5-9(7-10(8)13(17)18)21(19,20)15-6-2-3-11(15)12(14)16/h4-5,7,11H,2-3,6H2,1H3,(H2,14,16)(H,17,18)
InChIKeyCYWVRLFETFDZDJ-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.33
Rot. Bonds4

About 5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid

5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid (PubChem CID 43079082) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid
PubChem CID43079082
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(N)=O)cc1C(=O)O
InChIInChI=1S/C13H16N2O5S/c1-8-4-5-9(7-10(8)13(17)18)21(19,20)15-6-2-3-11(15)12(14)16/h4-5,7,11H,2-3,6H2,1H3,(H2,14,16)(H,17,18)
InChIKeyCYWVRLFETFDZDJ-UHFFFAOYSA-N
XLogP0.33
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide
CID 42912980
1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 106832975
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylpyrrolidine-2-carboxamide
CID 49454548
(2R)-1-(4-tert-butylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2392292
1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 2947537
(2R)-1-(3-bromo-5-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 99856807
1-(5-bromo-2-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 60660626
1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 3790655
5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 102778354
1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 60583832
(2S)-1-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 110867530
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079490

Frequently Asked Questions

What is the IUPAC name of 5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid?
The IUPAC name of 5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid (CID 43079082) is 5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid.
What is the SMILES notation for 5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid?
The canonical SMILES for 5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid is Cc1ccc(S(=O)(=O)N2CCCC2C(N)=O)cc1C(=O)O.
What is the InChIKey of 5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid?
The InChIKey is CYWVRLFETFDZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-8-4-5-9(7-10(8)13(17)18)21(19,20)15-6-2-3-11(15)12(14)16/h4-5,7,11H,2-3,6H2,1H3,(H2,14,16)(H,17,18).
What are the key properties of 5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid?
5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid has a molecular weight of 312.35 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid is sourced from PubChem (CID 43079082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).