4-chloro-N-(2-chloro-2-cyanoethyl)benzenesulfonamide

C9H8Cl2N2O2S — CID 574193

IUPAC4-chloro-N-(2-chloro-2-cyanoethyl)benzenesulfonamide
SMILESN#CC(Cl)CNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H8Cl2N2O2S/c10-7-1-3-9(4-2-7)16(14,15)13-6-8(11)5-12/h1-4,8,13H,6H2
InChIKeyUPRVAJNQWSDYRS-UHFFFAOYSA-N
MW279.15 g/mol
LogP1.75
Rot. Bonds4

About 4-chloro-N-(2-chloro-2-cyanoethyl)benzenesulfonamide

4-chloro-N-(2-chloro-2-cyanoethyl)benzenesulfonamide (PubChem CID 574193) has the molecular formula C9H8Cl2N2O2S and a molecular weight of 279.15 g/mol. Its IUPAC name is 4-chloro-N-(2-chloro-2-cyanoethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-chloro-2-cyanoethyl)benzenesulfonamide
PubChem CID574193
Molecular FormulaC9H8Cl2N2O2S
Molecular Weight279.15 g/mol
Exact Mass277.97
IUPAC Name4-chloro-N-(2-chloro-2-cyanoethyl)benzenesulfonamide
SMILESN#CC(Cl)CNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H8Cl2N2O2S/c10-7-1-3-9(4-2-7)16(14,15)13-6-8(11)5-12/h1-4,8,13H,6H2
InChIKeyUPRVAJNQWSDYRS-UHFFFAOYSA-N
XLogP1.75
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.15
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-chloro-2-cyanoethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-chloro-2-cyanoethyl)benzenesulfonamide (CID 574193) is 4-chloro-N-(2-chloro-2-cyanoethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-chloro-2-cyanoethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-chloro-2-cyanoethyl)benzenesulfonamide is N#CC(Cl)CNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2-chloro-2-cyanoethyl)benzenesulfonamide?
The InChIKey is UPRVAJNQWSDYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N2O2S/c10-7-1-3-9(4-2-7)16(14,15)13-6-8(11)5-12/h1-4,8,13H,6H2.
What are the key properties of 4-chloro-N-(2-chloro-2-cyanoethyl)benzenesulfonamide?
4-chloro-N-(2-chloro-2-cyanoethyl)benzenesulfonamide has a molecular weight of 279.15 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-chloro-2-cyanoethyl)benzenesulfonamide is sourced from PubChem (CID 574193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).