N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide

C11H13ClN2O2S — CID 106998775

IUPACN-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NCCCCl
InChIInChI=1S/C11H13ClN2O2S/c1-9-7-10(8-13)3-4-11(9)17(15,16)14-6-2-5-12/h3-4,7,14H,2,5-6H2,1H3
InChIKeyKFSDRLUYLZJRNE-UHFFFAOYSA-N
MW272.76 g/mol
LogP1.77
Rot. Bonds5

About N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide

N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide (PubChem CID 106998775) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide
PubChem CID106998775
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC NameN-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NCCCCl
InChIInChI=1S/C11H13ClN2O2S/c1-9-7-10(8-13)3-4-11(9)17(15,16)14-6-2-5-12/h3-4,7,14H,2,5-6H2,1H3
InChIKeyKFSDRLUYLZJRNE-UHFFFAOYSA-N
XLogP1.77
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide
CID 106997450
4-cyano-N-(2-iodoethyl)-2-methylbenzenesulfonamide
CID 106442162
N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide
CID 106998772
N-(3-chloropropyl)-4-cyanobenzenesulfonamide
CID 43133775
4-cyano-2-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 103717223
4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide
CID 103080918
N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
CID 120583646
N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114008823
4-cyano-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]benzenesulfonamide
CID 106997265
5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide
CID 56790972
2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide
CID 80704394
4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide
CID 103836757

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide?
The IUPAC name of N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide (CID 106998775) is N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide?
The canonical SMILES for N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide is Cc1cc(C#N)ccc1S(=O)(=O)NCCCCl.
What is the InChIKey of N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide?
The InChIKey is KFSDRLUYLZJRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c1-9-7-10(8-13)3-4-11(9)17(15,16)14-6-2-5-12/h3-4,7,14H,2,5-6H2,1H3.
What are the key properties of N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide?
N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide has a molecular weight of 272.76 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide is sourced from PubChem (CID 106998775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).