2-(methylsulfonylmethylcarbamoyl)benzoic acid

C10H11NO5S — CID 138394774

IUPAC2-(methylsulfonylmethylcarbamoyl)benzoic acid
SMILESCS(=O)(=O)CNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C10H11NO5S/c1-17(15,16)6-11-9(12)7-4-2-3-5-8(7)10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyNJSYHTQSBLBUIQ-UHFFFAOYSA-N
MW257.27 g/mol
LogP0.12
Rot. Bonds4

About 2-(methylsulfonylmethylcarbamoyl)benzoic acid

2-(methylsulfonylmethylcarbamoyl)benzoic acid (PubChem CID 138394774) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-(methylsulfonylmethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(methylsulfonylmethylcarbamoyl)benzoic acid
PubChem CID138394774
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name2-(methylsulfonylmethylcarbamoyl)benzoic acid
SMILESCS(=O)(=O)CNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C10H11NO5S/c1-17(15,16)6-11-9(12)7-4-2-3-5-8(7)10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyNJSYHTQSBLBUIQ-UHFFFAOYSA-N
XLogP0.12
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(Hydroxymethyl)carbamoyl]benzoic acid
CID 23820659
2-{[(Methylsulfinyl)methyl]carbamoyl}benzoic acid
CID 138394773
PaAMSO3H
CID 139594819
PaAMOM
CID 139596581
2-(Methylsulfanylmethylcarbamoyl)benzoic acid
CID 139597069
2-{[(2-Methylbenzyl)amino]carbonyl}benzoic acid
CID 7315336
2-(Dimethylcarbamoyl)benzoic acid
CID 348589
2-(((3-Carboxypropyl)amino)carbonyl)benzoic acid
CID 165076
N-(2,3-Dimercaptopropyl)phthalamidic acid
CID 119067
2-(Hydroxymethyl)-N-methylbenzamide
CID 4147605
2-[(2-Phenylethyl)carbamoyl]benzoic acid
CID 774593
2-(Benzylcarbamoyl)benzoic acid
CID 2054808

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethylcarbamoyl)benzoic acid?
The IUPAC name of 2-(methylsulfonylmethylcarbamoyl)benzoic acid (CID 138394774) is 2-(methylsulfonylmethylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(methylsulfonylmethylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(methylsulfonylmethylcarbamoyl)benzoic acid is CS(=O)(=O)CNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(methylsulfonylmethylcarbamoyl)benzoic acid?
The InChIKey is NJSYHTQSBLBUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S/c1-17(15,16)6-11-9(12)7-4-2-3-5-8(7)10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(methylsulfonylmethylcarbamoyl)benzoic acid?
2-(methylsulfonylmethylcarbamoyl)benzoic acid has a molecular weight of 257.27 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethylcarbamoyl)benzoic acid is sourced from PubChem (CID 138394774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).