4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide

C9H9ClN2O2S — CID 82294521

IUPAC4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC#N)ccc1Cl
InChIInChI=1S/C9H9ClN2O2S/c1-7-6-8(2-3-9(7)10)15(13,14)12-5-4-11/h2-3,6,12H,5H2,1H3
InChIKeyNAIMEXHMRRLLPF-UHFFFAOYSA-N
MW244.70 g/mol
LogP1.45
Rot. Bonds3

About 4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide

4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide (PubChem CID 82294521) has the molecular formula C9H9ClN2O2S and a molecular weight of 244.70 g/mol. Its IUPAC name is 4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide
PubChem CID82294521
Molecular FormulaC9H9ClN2O2S
Molecular Weight244.70 g/mol
Exact Mass244.01
IUPAC Name4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC#N)ccc1Cl
InChIInChI=1S/C9H9ClN2O2S/c1-7-6-8(2-3-9(7)10)15(13,14)12-5-4-11/h2-3,6,12H,5H2,1H3
InChIKeyNAIMEXHMRRLLPF-UHFFFAOYSA-N
XLogP1.45
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2-hydroxyethyl)-3-methylbenzenesulfonamide
CID 25049689
2-(4-chloro-3-methylphenyl)sulfonylacetonitrile
CID 28753060
4-chloro-N,3-dimethylbenzenesulfonamide
CID 50876568
4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 113098372
4-chloro-3-methylbenzenesulfonohydrazide
CID 82079936
2-chloro-N-(cyanomethyl)pyridine-4-sulfonamide
CID 61249256
4-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methylbenzenesulfonamide
CID 113102776
4-chloro-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 39845241
4-chloro-N-[2-[2-methoxyethyl(methylsulfonyl)amino]ethyl]-3-methylbenzenesulfonamide
CID 113066039
N-(4-acetamidophenyl)-2-[(4-chloro-3-methylphenyl)sulfonylamino]acetamide
CID 112999779
4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
CID 39371978
4-chloro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 112990867

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide (CID 82294521) is 4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCC#N)ccc1Cl.
What is the InChIKey of 4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide?
The InChIKey is NAIMEXHMRRLLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2S/c1-7-6-8(2-3-9(7)10)15(13,14)12-5-4-11/h2-3,6,12H,5H2,1H3.
What are the key properties of 4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide?
4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide has a molecular weight of 244.70 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 82294521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).