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

C9H9ClN2O2S — CID 3697436

IUPAC4-chloro-N-(2-cyanoethyl)benzenesulfonamide
SMILESN#CCCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClN2O2S/c10-8-2-4-9(5-3-8)15(13,14)12-7-1-6-11/h2-5,12H,1,7H2
InChIKeyLYYIJYMEXLOEJU-UHFFFAOYSA-N
MW244.70 g/mol
LogP1.53
Rot. Bonds4

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

4-chloro-N-(2-cyanoethyl)benzenesulfonamide (PubChem CID 3697436) has the molecular formula C9H9ClN2O2S and a molecular weight of 244.70 g/mol. Its IUPAC name is 4-chloro-N-(2-cyanoethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-cyanoethyl)benzenesulfonamide
PubChem CID3697436
Molecular FormulaC9H9ClN2O2S
Molecular Weight244.70 g/mol
Exact Mass244.01
IUPAC Name4-chloro-N-(2-cyanoethyl)benzenesulfonamide
SMILESN#CCCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClN2O2S/c10-8-2-4-9(5-3-8)15(13,14)12-7-1-6-11/h2-5,12H,1,7H2
InChIKeyLYYIJYMEXLOEJU-UHFFFAOYSA-N
XLogP1.53
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-cyanoethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-cyanoethyl)benzenesulfonamide (CID 3697436) is 4-chloro-N-(2-cyanoethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-cyanoethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-cyanoethyl)benzenesulfonamide is N#CCCNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2-cyanoethyl)benzenesulfonamide?
The InChIKey is LYYIJYMEXLOEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2S/c10-8-2-4-9(5-3-8)15(13,14)12-7-1-6-11/h2-5,12H,1,7H2.
What are the key properties of 4-chloro-N-(2-cyanoethyl)benzenesulfonamide?
4-chloro-N-(2-cyanoethyl)benzenesulfonamide has a molecular weight of 244.70 g/mol, XLogP of 1.53, 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-cyanoethyl)benzenesulfonamide is sourced from PubChem (CID 3697436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).