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

C14H11IN2O2S — CID 106831745

IUPAC4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccccc2I)ccc1C#N
InChIInChI=1S/C14H11IN2O2S/c1-10-8-12(7-6-11(10)9-16)20(18,19)17-14-5-3-2-4-13(14)15/h2-8,17H,1H3
InChIKeyKTQGPHOLSLQWHM-UHFFFAOYSA-N
MW398.23 g/mol
LogP3.27
Rot. Bonds3

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

4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide (PubChem CID 106831745) has the molecular formula C14H11IN2O2S and a molecular weight of 398.23 g/mol. Its IUPAC name is 4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide
PubChem CID106831745
Molecular FormulaC14H11IN2O2S
Molecular Weight398.23 g/mol
Exact Mass397.96
IUPAC Name4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccccc2I)ccc1C#N
InChIInChI=1S/C14H11IN2O2S/c1-10-8-12(7-6-11(10)9-16)20(18,19)17-14-5-3-2-4-13(14)15/h2-8,17H,1H3
InChIKeyKTQGPHOLSLQWHM-UHFFFAOYSA-N
XLogP3.27
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.23
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-3-methyl-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 106831770
4-cyano-N-[2-(hydroxymethyl)phenyl]-3-methylbenzenesulfonamide
CID 106920475
N-(5-bromo-2-methylphenyl)-4-cyano-3-methylbenzenesulfonamide
CID 106831795
3-cyano-N-(2-iodophenyl)benzenesulfonamide
CID 7938667
N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 563423
4-cyano-N-(2-hydroxy-5-methylphenyl)-3-methylbenzenesulfonamide
CID 106831820
4-cyano-N,3-dimethylbenzenesulfonamide
CID 106832880
N-(2-iodophenyl)-3-methylbenzenesulfonamide
CID 47104358
N-(4-bromo-2-chlorophenyl)-4-cyano-3-methylbenzenesulfonamide
CID 106831780
4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919999
N-(5-bromo-2-cyanophenyl)-3,4-dimethylbenzenesulfonamide
CID 104878072
N-benzyl-4-cyano-3-methylbenzenesulfonamide
CID 106832859

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide (CID 106831745) is 4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccccc2I)ccc1C#N.
What is the InChIKey of 4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide?
The InChIKey is KTQGPHOLSLQWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2O2S/c1-10-8-12(7-6-11(10)9-16)20(18,19)17-14-5-3-2-4-13(14)15/h2-8,17H,1H3.
What are the key properties of 4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide?
4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide has a molecular weight of 398.23 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 106831745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).