2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid

C11H12N2O4S — CID 63927922

IUPAC2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(NS(=O)(=O)CC#N)c(C(=O)O)c1
InChIInChI=1S/C11H12N2O4S/c1-7-5-8(2)10(9(6-7)11(14)15)13-18(16,17)4-3-12/h5-6,13H,4H2,1-2H3,(H,14,15)
InChIKeyNJHSGQFIILNRHX-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.27
Rot. Bonds4

About 2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid

2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid (PubChem CID 63927922) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid
PubChem CID63927922
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(NS(=O)(=O)CC#N)c(C(=O)O)c1
InChIInChI=1S/C11H12N2O4S/c1-7-5-8(2)10(9(6-7)11(14)15)13-18(16,17)4-3-12/h5-6,13H,4H2,1-2H3,(H,14,15)
InChIKeyNJHSGQFIILNRHX-UHFFFAOYSA-N
XLogP1.27
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methoxypropylsulfonylamino)-3,5-dimethylbenzoic acid
CID 63289857
3,5-dimethyl-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid
CID 63000406
2-[(5-chlorothiophen-2-yl)sulfonylamino]-3,5-dimethylbenzoic acid
CID 62778512
2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid
CID 115411259
3,5-dimethyl-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
CID 62780873
3,6-dichloro-2-(cyanomethylsulfonylamino)benzoic acid
CID 107049552
1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)methanesulfonamide
CID 106954612
2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid
CID 55176919
3-methyl-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63245036
2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid
CID 55176727
3,5-dimethyl-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 63112624
3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid
CID 63112633

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid?
The IUPAC name of 2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid (CID 63927922) is 2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid is Cc1cc(C)c(NS(=O)(=O)CC#N)c(C(=O)O)c1.
What is the InChIKey of 2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid?
The InChIKey is NJHSGQFIILNRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-7-5-8(2)10(9(6-7)11(14)15)13-18(16,17)4-3-12/h5-6,13H,4H2,1-2H3,(H,14,15).
What are the key properties of 2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid?
2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid is sourced from PubChem (CID 63927922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).