N-[3-(cyanomethyl)-2-methylphenyl]methanesulfonamide

C10H12N2O2S — CID 18789726

IUPACN-[3-(cyanomethyl)-2-methylphenyl]methanesulfonamide
SMILESCc1c(CC#N)cccc1NS(C)(=O)=O
InChIInChI=1S/C10H12N2O2S/c1-8-9(6-7-11)4-3-5-10(8)12-15(2,13)14/h3-5,12H,6H2,1-2H3
InChIKeyIRQONEBVWTYEPK-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.43
Rot. Bonds3

About N-[3-(cyanomethyl)-2-methylphenyl]methanesulfonamide

N-[3-(cyanomethyl)-2-methylphenyl]methanesulfonamide (PubChem CID 18789726) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is N-[3-(cyanomethyl)-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(cyanomethyl)-2-methylphenyl]methanesulfonamide
PubChem CID18789726
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC NameN-[3-(cyanomethyl)-2-methylphenyl]methanesulfonamide
SMILESCc1c(CC#N)cccc1NS(C)(=O)=O
InChIInChI=1S/C10H12N2O2S/c1-8-9(6-7-11)4-3-5-10(8)12-15(2,13)14/h3-5,12H,6H2,1-2H3
InChIKeyIRQONEBVWTYEPK-UHFFFAOYSA-N
XLogP1.43
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-(cyanomethyl)-2-methylphenyl]methanesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyanomethyl)-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-(cyanomethyl)-2-methylphenyl]methanesulfonamide (CID 18789726) is N-[3-(cyanomethyl)-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(cyanomethyl)-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-(cyanomethyl)-2-methylphenyl]methanesulfonamide is Cc1c(CC#N)cccc1NS(C)(=O)=O.
What is the InChIKey of N-[3-(cyanomethyl)-2-methylphenyl]methanesulfonamide?
The InChIKey is IRQONEBVWTYEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-8-9(6-7-11)4-3-5-10(8)12-15(2,13)14/h3-5,12H,6H2,1-2H3.
What are the key properties of N-[3-(cyanomethyl)-2-methylphenyl]methanesulfonamide?
N-[3-(cyanomethyl)-2-methylphenyl]methanesulfonamide has a molecular weight of 224.28 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyanomethyl)-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 18789726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).