N-(cyanomethyl)benzenesulfonamide

C8H8N2O2S — CID 3113398

IUPACN-(cyanomethyl)benzenesulfonamide
SMILESN#CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H8N2O2S/c9-6-7-10-13(11,12)8-4-2-1-3-5-8/h1-5,10H,7H2
InChIKeyFGJKEWJXSVPCDU-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.49
Rot. Bonds3

About N-(cyanomethyl)benzenesulfonamide

N-(cyanomethyl)benzenesulfonamide (PubChem CID 3113398) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is N-(cyanomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)benzenesulfonamide
PubChem CID3113398
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC NameN-(cyanomethyl)benzenesulfonamide
SMILESN#CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H8N2O2S/c9-6-7-10-13(11,12)8-4-2-1-3-5-8/h1-5,10H,7H2
InChIKeyFGJKEWJXSVPCDU-UHFFFAOYSA-N
XLogP0.49
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)benzenesulfonamide?
The IUPAC name of N-(cyanomethyl)benzenesulfonamide (CID 3113398) is N-(cyanomethyl)benzenesulfonamide.
What is the SMILES notation for N-(cyanomethyl)benzenesulfonamide?
The canonical SMILES for N-(cyanomethyl)benzenesulfonamide is N#CCNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(cyanomethyl)benzenesulfonamide?
The InChIKey is FGJKEWJXSVPCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c9-6-7-10-13(11,12)8-4-2-1-3-5-8/h1-5,10H,7H2.
What are the key properties of N-(cyanomethyl)benzenesulfonamide?
N-(cyanomethyl)benzenesulfonamide has a molecular weight of 196.23 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)benzenesulfonamide is sourced from PubChem (CID 3113398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).