3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid

C12H11N3O4S — CID 63742974

IUPAC3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)N(CC#N)CC#N
InChIInChI=1S/C12H11N3O4S/c1-9-10(12(16)17)3-2-4-11(9)20(18,19)15(7-5-13)8-6-14/h2-4H,7-8H2,1H3,(H,16,17)
InChIKeyJEWJDPLBRFFKGZ-UHFFFAOYSA-N
MW293.30 g/mol
LogP0.73
Rot. Bonds5

About 3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid

3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 63742974) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid
PubChem CID63742974
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)N(CC#N)CC#N
InChIInChI=1S/C12H11N3O4S/c1-9-10(12(16)17)3-2-4-11(9)20(18,19)15(7-5-13)8-6-14/h2-4H,7-8H2,1H3,(H,16,17)
InChIKeyJEWJDPLBRFFKGZ-UHFFFAOYSA-N
XLogP0.73
TPSA122.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic 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-[bis(cyanomethyl)sulfamoyl]benzoic acid
CID 18071736
3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
CID 82874481
3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid
CID 63743669
3-(dipropylsulfamoyl)-2-methylbenzoic acid
CID 63742799
3-(cyanomethylsulfamoyl)-2-methylbenzoic acid
CID 63743988
3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid
CID 63742983
2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 63742981
3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid
CID 103338546
N-(cyanomethyl)-3-fluoro-2-methyl-N-propylbenzenesulfonamide
CID 84593754
N,N-bis(cyanomethyl)naphthalene-1-sulfonamide
CID 115684138
3-[cyclopropyl(ethyl)sulfamoyl]-2-methylbenzoic acid
CID 63743647
3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 63742310

Frequently Asked Questions

What is the IUPAC name of 3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid (CID 63742974) is 3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)N(CC#N)CC#N.
What is the InChIKey of 3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is JEWJDPLBRFFKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-9-10(12(16)17)3-2-4-11(9)20(18,19)15(7-5-13)8-6-14/h2-4H,7-8H2,1H3,(H,16,17).
What are the key properties of 3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid?
3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 293.30 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 63742974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).