4-chloro-N-[(2S)-2-chloro-2-cyanoethyl]benzenesulfonamide

C9H8Cl2N2O2S — CID 1210342

IUPAC4-chloro-N-[(2S)-2-chloro-2-cyanoethyl]benzenesulfonamide
SMILESN#C[C@@H](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/t8-/m1/s1
InChIKeyUPRVAJNQWSDYRS-MRVPVSSYSA-N
MW279.15 g/mol
LogP1.75
Rot. Bonds4

About 4-chloro-N-[(2S)-2-chloro-2-cyanoethyl]benzenesulfonamide

4-chloro-N-[(2S)-2-chloro-2-cyanoethyl]benzenesulfonamide (PubChem CID 1210342) has the molecular formula C9H8Cl2N2O2S and a molecular weight of 279.15 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-2-chloro-2-cyanoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-2-chloro-2-cyanoethyl]benzenesulfonamide
PubChem CID1210342
Molecular FormulaC9H8Cl2N2O2S
Molecular Weight279.15 g/mol
Exact Mass277.97
IUPAC Name4-chloro-N-[(2S)-2-chloro-2-cyanoethyl]benzenesulfonamide
SMILESN#C[C@@H](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/t8-/m1/s1
InChIKeyUPRVAJNQWSDYRS-MRVPVSSYSA-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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Related Compounds

4-chloro-N-[(2S,3S)-3-[[(4-chlorophenyl)sulfonylamino]methyl]-2-ethenylpent-4-enyl]benzenesulfonamide
CID 11752168
4-chloro-N-[(2S)-2-[2-cyanoethyl(methyl)amino]-2-phenylethyl]benzenesulfonamide
CID 92669845
acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate
CID 174293454
4-chloro-N-[(2S)-2-[4-[(1S)-2-[(4-chlorophenyl)sulfonylamino]-1-phenylethyl]piperazin-1-yl]-2-phenylethyl]benzenesulfonamide
CID 7067570
4-[(4-chlorophenyl)sulfonylamino]-N-ethylbenzenesulfonamide
CID 22203365
N-(2-cyanopropyl)-4-fluoro-3-methylbenzenesulfonamide
CID 71983613
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-ethylbenzenesulfonamide
CID 110663517
4-chloro-N-[(2S)-2-(diethylamino)-2-phenylethyl]benzenesulfonamide
CID 2198405
4-chloro-N-[(2R)-2-(diethylamino)-2-phenylethyl]benzenesulfonamide
CID 2198403
2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid
CID 62668415
N-[2-(4-chlorophenyl)-2-methoxyethyl]-4-methylbenzenesulfonamide
CID 134843251
4-chloro-N-(4-methylpentyl)benzenesulfonamide
CID 3318500

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-2-chloro-2-cyanoethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2S)-2-chloro-2-cyanoethyl]benzenesulfonamide (CID 1210342) is 4-chloro-N-[(2S)-2-chloro-2-cyanoethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2S)-2-chloro-2-cyanoethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2S)-2-chloro-2-cyanoethyl]benzenesulfonamide is N#C[C@@H](Cl)CNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(2S)-2-chloro-2-cyanoethyl]benzenesulfonamide?
The InChIKey is UPRVAJNQWSDYRS-MRVPVSSYSA-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/t8-/m1/s1.
What are the key properties of 4-chloro-N-[(2S)-2-chloro-2-cyanoethyl]benzenesulfonamide?
4-chloro-N-[(2S)-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-[(2S)-2-chloro-2-cyanoethyl]benzenesulfonamide is sourced from PubChem (CID 1210342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).