4-[2-(methylcarbamoyl)phenyl]sulfinylbenzoic acid

C15H13NO4S — CID 10542460

IUPAC4-[2-(methylcarbamoyl)phenyl]sulfinylbenzoic acid
SMILESCNC(=O)c1ccccc1S(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H13NO4S/c1-16-14(17)12-4-2-3-5-13(12)21(20)11-8-6-10(7-9-11)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)
InChIKeyMWFSNILNVALKPQ-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.91
Rot. Bonds4

About 4-[2-(methylcarbamoyl)phenyl]sulfinylbenzoic acid

4-[2-(methylcarbamoyl)phenyl]sulfinylbenzoic acid (PubChem CID 10542460) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-[2-(methylcarbamoyl)phenyl]sulfinylbenzoic acid.

Molecular Properties

Compound Name4-[2-(methylcarbamoyl)phenyl]sulfinylbenzoic acid
PubChem CID10542460
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name4-[2-(methylcarbamoyl)phenyl]sulfinylbenzoic acid
SMILESCNC(=O)c1ccccc1S(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H13NO4S/c1-16-14(17)12-4-2-3-5-13(12)21(20)11-8-6-10(7-9-11)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)
InChIKeyMWFSNILNVALKPQ-UHFFFAOYSA-N
XLogP1.91
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-iodo-2H-indazol-6-yl)sulfinyl]-N-methylbenzamide
CID 175673379
2-(2-carboxyphenyl)sulfinylbenzoic acid;manganese
CID 67782178
5-methoxy-2-[(S)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoate
CID 11888553
N-methyl-2-[(S)-[(1R)-4-methyl-1-phenylpentyl]sulfinyl]benzamide
CID 11439328
N-methylbenzamide
CID 11954
1-[2-(benzenesulfinyl)phenyl]pentan-1-one;carbon monoxide;chromium
CID 11811896
1-(benzenesulfinyl)-4-[4-[4-(benzenesulfinyl)phenyl]sulfinylphenyl]sulfinylbenzene
CID 102303456
Lithium benzoate, 99%
CID 57451198
2-[2-(methylamino)-2-oxoethyl]sulfinylbenzoic acid
CID 60983630
5-(methylcarbamoyl)benzene-1,2,4-tricarboxylic acid
CID 20548798
2-tert-butylsulfinyl-N-phenylbenzamide
CID 18629996
benzoic acid;sulfurous acid
CID 67918797

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylcarbamoyl)phenyl]sulfinylbenzoic acid?
The IUPAC name of 4-[2-(methylcarbamoyl)phenyl]sulfinylbenzoic acid (CID 10542460) is 4-[2-(methylcarbamoyl)phenyl]sulfinylbenzoic acid.
What is the SMILES notation for 4-[2-(methylcarbamoyl)phenyl]sulfinylbenzoic acid?
The canonical SMILES for 4-[2-(methylcarbamoyl)phenyl]sulfinylbenzoic acid is CNC(=O)c1ccccc1S(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(methylcarbamoyl)phenyl]sulfinylbenzoic acid?
The InChIKey is MWFSNILNVALKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-16-14(17)12-4-2-3-5-13(12)21(20)11-8-6-10(7-9-11)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[2-(methylcarbamoyl)phenyl]sulfinylbenzoic acid?
4-[2-(methylcarbamoyl)phenyl]sulfinylbenzoic acid has a molecular weight of 303.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylcarbamoyl)phenyl]sulfinylbenzoic acid is sourced from PubChem (CID 10542460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).