4-(cyanomethyl)-N-(2-iodophenyl)benzenesulfonamide

C14H11IN2O2S — CID 79185029

IUPAC4-(cyanomethyl)-N-(2-iodophenyl)benzenesulfonamide
SMILESN#CCc1ccc(S(=O)(=O)Nc2ccccc2I)cc1
InChIInChI=1S/C14H11IN2O2S/c15-13-3-1-2-4-14(13)17-20(18,19)12-7-5-11(6-8-12)9-10-16/h1-8,17H,9H2
InChIKeyCVJMECDWZRMJCN-UHFFFAOYSA-N
MW398.23 g/mol
LogP3.16
Rot. Bonds4

About 4-(cyanomethyl)-N-(2-iodophenyl)benzenesulfonamide

4-(cyanomethyl)-N-(2-iodophenyl)benzenesulfonamide (PubChem CID 79185029) has the molecular formula C14H11IN2O2S and a molecular weight of 398.23 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-(2-iodophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-(2-iodophenyl)benzenesulfonamide
PubChem CID79185029
Molecular FormulaC14H11IN2O2S
Molecular Weight398.23 g/mol
Exact Mass397.96
IUPAC Name4-(cyanomethyl)-N-(2-iodophenyl)benzenesulfonamide
SMILESN#CCc1ccc(S(=O)(=O)Nc2ccccc2I)cc1
InChIInChI=1S/C14H11IN2O2S/c15-13-3-1-2-4-14(13)17-20(18,19)12-7-5-11(6-8-12)9-10-16/h1-8,17H,9H2
InChIKeyCVJMECDWZRMJCN-UHFFFAOYSA-N
XLogP3.16
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.23
LogP ≤ 53.16
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

N-(2-iodophenyl)benzenesulfonamide
CID 632219
N-(2-bromo-3-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 103479577
4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 62057983
4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide
CID 106831745
4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 25036783
3-cyano-N-(2-iodophenyl)benzenesulfonamide
CID 7938667
N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide
CID 25042511
N-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79186001
N-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79185250
N-(4-bromo-2-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79186703
4-(cyanomethyl)-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide
CID 79185670
N-(5-amino-2-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79185246

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-(2-iodophenyl)benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-(2-iodophenyl)benzenesulfonamide (CID 79185029) is 4-(cyanomethyl)-N-(2-iodophenyl)benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-(2-iodophenyl)benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-(2-iodophenyl)benzenesulfonamide is N#CCc1ccc(S(=O)(=O)Nc2ccccc2I)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-(2-iodophenyl)benzenesulfonamide?
The InChIKey is CVJMECDWZRMJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2O2S/c15-13-3-1-2-4-14(13)17-20(18,19)12-7-5-11(6-8-12)9-10-16/h1-8,17H,9H2.
What are the key properties of 4-(cyanomethyl)-N-(2-iodophenyl)benzenesulfonamide?
4-(cyanomethyl)-N-(2-iodophenyl)benzenesulfonamide has a molecular weight of 398.23 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-(2-iodophenyl)benzenesulfonamide is sourced from PubChem (CID 79185029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).