2-[(4-methylsulfonylphenyl)methylamino]benzoic acid

C15H15NO4S — CID 62232382

IUPAC2-[(4-methylsulfonylphenyl)methylamino]benzoic acid
SMILESCS(=O)(=O)c1ccc(CNc2ccccc2C(=O)O)cc1
InChIInChI=1S/C15H15NO4S/c1-21(19,20)12-8-6-11(7-9-12)10-16-14-5-3-2-4-13(14)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
InChIKeyAVJLXNYUXQOWHT-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.40
Rot. Bonds5

About 2-[(4-methylsulfonylphenyl)methylamino]benzoic acid

2-[(4-methylsulfonylphenyl)methylamino]benzoic acid (PubChem CID 62232382) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[(4-methylsulfonylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(4-methylsulfonylphenyl)methylamino]benzoic acid
PubChem CID62232382
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name2-[(4-methylsulfonylphenyl)methylamino]benzoic acid
SMILESCS(=O)(=O)c1ccc(CNc2ccccc2C(=O)O)cc1
InChIInChI=1S/C15H15NO4S/c1-21(19,20)12-8-6-11(7-9-12)10-16-14-5-3-2-4-13(14)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
InChIKeyAVJLXNYUXQOWHT-UHFFFAOYSA-N
XLogP2.40
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate
CID 122514411
(E)-N-hydroxy-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enamide
CID 122514212
2-(2-methylsulfonylethylamino)benzoic acid
CID 62230522
2-[(3,4-difluorophenyl)methylamino]benzoic acid
CID 43322141
2-(pyrimidin-5-ylmethylamino)benzoic acid
CID 62758765
N-benzyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771278
3-[(4-fluorophenyl)methylamino]-2-methylbenzoic acid
CID 17058960
4-[(2-methoxycarbonylanilino)methyl]benzoic acid
CID 65348011
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
2-[(2-bromobenzoyl)amino]-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 60553703
N-[(4-methylsulfonylphenyl)methyl]-2-(2-phenylethyl)benzamide
CID 60553593
2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid
CID 43774574

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfonylphenyl)methylamino]benzoic acid?
The IUPAC name of 2-[(4-methylsulfonylphenyl)methylamino]benzoic acid (CID 62232382) is 2-[(4-methylsulfonylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-[(4-methylsulfonylphenyl)methylamino]benzoic acid?
The canonical SMILES for 2-[(4-methylsulfonylphenyl)methylamino]benzoic acid is CS(=O)(=O)c1ccc(CNc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylsulfonylphenyl)methylamino]benzoic acid?
The InChIKey is AVJLXNYUXQOWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-21(19,20)12-8-6-11(7-9-12)10-16-14-5-3-2-4-13(14)15(17)18/h2-9,16H,10H2,1H3,(H,17,18).
What are the key properties of 2-[(4-methylsulfonylphenyl)methylamino]benzoic acid?
2-[(4-methylsulfonylphenyl)methylamino]benzoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 62232382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).