4-(2-chloro-1-cyanoethyl)benzenesulfonamide

C9H9ClN2O2S — CID 63216081

IUPAC4-(2-chloro-1-cyanoethyl)benzenesulfonamide
SMILESN#CC(CCl)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C9H9ClN2O2S/c10-5-8(6-11)7-1-3-9(4-2-7)15(12,13)14/h1-4,8H,5H2,(H2,12,13,14)
InChIKeyUURULTIMLUGCLF-UHFFFAOYSA-N
MW244.70 g/mol
LogP1.18
Rot. Bonds3

About 4-(2-chloro-1-cyanoethyl)benzenesulfonamide

4-(2-chloro-1-cyanoethyl)benzenesulfonamide (PubChem CID 63216081) has the molecular formula C9H9ClN2O2S and a molecular weight of 244.70 g/mol. Its IUPAC name is 4-(2-chloro-1-cyanoethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloro-1-cyanoethyl)benzenesulfonamide
PubChem CID63216081
Molecular FormulaC9H9ClN2O2S
Molecular Weight244.70 g/mol
Exact Mass244.01
IUPAC Name4-(2-chloro-1-cyanoethyl)benzenesulfonamide
SMILESN#CC(CCl)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C9H9ClN2O2S/c10-5-8(6-11)7-1-3-9(4-2-7)15(12,13)14/h1-4,8H,5H2,(H2,12,13,14)
InChIKeyUURULTIMLUGCLF-UHFFFAOYSA-N
XLogP1.18
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide
CID 63216282
6-(1-cyano-2-hydroxyethyl)pyridine-3-sulfonamide
CID 63214990
3-bromo-2-(4-methylsulfonylphenyl)propanenitrile
CID 63216422
potassium 4-propan-2-ylbenzenesulfonamide
CID 19095755
acetonitrile;4-methylbenzenesulfonamide
CID 67578872
4-[1-(sulfamoylamino)ethyl]benzenesulfonamide
CID 112684101
3-bromo-2-(4-propylsulfonylphenyl)propanenitrile
CID 63215778
4-pentan-2-ylbenzenesulfonamide
CID 134449965
4-(2-cyanoacetyl)benzenesulfonamide
CID 91621751
4-(1-cyano-2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 55163674
CID 6327779
CID 6327779
4-(3-chloroprop-2-ynyl)benzenesulfonamide
CID 91140923

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-1-cyanoethyl)benzenesulfonamide?
The IUPAC name of 4-(2-chloro-1-cyanoethyl)benzenesulfonamide (CID 63216081) is 4-(2-chloro-1-cyanoethyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-chloro-1-cyanoethyl)benzenesulfonamide?
The canonical SMILES for 4-(2-chloro-1-cyanoethyl)benzenesulfonamide is N#CC(CCl)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-(2-chloro-1-cyanoethyl)benzenesulfonamide?
The InChIKey is UURULTIMLUGCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2S/c10-5-8(6-11)7-1-3-9(4-2-7)15(12,13)14/h1-4,8H,5H2,(H2,12,13,14).
What are the key properties of 4-(2-chloro-1-cyanoethyl)benzenesulfonamide?
4-(2-chloro-1-cyanoethyl)benzenesulfonamide has a molecular weight of 244.70 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-1-cyanoethyl)benzenesulfonamide is sourced from PubChem (CID 63216081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).