2-(2-chloro-1-cyanoethyl)-N-methylbenzenesulfonamide

C10H11ClN2O2S — CID 63216285

IUPAC2-(2-chloro-1-cyanoethyl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1C(C#N)CCl
InChIInChI=1S/C10H11ClN2O2S/c1-13-16(14,15)10-5-3-2-4-9(10)8(6-11)7-12/h2-5,8,13H,6H2,1H3
InChIKeyNDDPOFQUDHRXEV-UHFFFAOYSA-N
MW258.73 g/mol
LogP1.44
Rot. Bonds4

About 2-(2-chloro-1-cyanoethyl)-N-methylbenzenesulfonamide

2-(2-chloro-1-cyanoethyl)-N-methylbenzenesulfonamide (PubChem CID 63216285) has the molecular formula C10H11ClN2O2S and a molecular weight of 258.73 g/mol. Its IUPAC name is 2-(2-chloro-1-cyanoethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-(2-chloro-1-cyanoethyl)-N-methylbenzenesulfonamide
PubChem CID63216285
Molecular FormulaC10H11ClN2O2S
Molecular Weight258.73 g/mol
Exact Mass258.02
IUPAC Name2-(2-chloro-1-cyanoethyl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1C(C#N)CCl
InChIInChI=1S/C10H11ClN2O2S/c1-13-16(14,15)10-5-3-2-4-9(10)8(6-11)7-12/h2-5,8,13H,6H2,1H3
InChIKeyNDDPOFQUDHRXEV-UHFFFAOYSA-N
XLogP1.44
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 51.44
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

2-(1-hydroxy-2,2-dimethylpropyl)-N-methylbenzenesulfonamide
CID 44723629
N-methyl-2-(2-oxopentan-3-yl)benzenesulfonamide
CID 63196525
4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide
CID 63216282
2-(2,2-difluoroethylamino)-N-methylbenzenesulfonamide
CID 115407635
2-bromo-N-methylbenzenesulfonamide
CID 850141
2-tert-butyl-N-methylbenzenesulfonamide
CID 118909876
N-methyl-2-(3-methyl-2-oxobutyl)benzenesulfonamide
CID 63199232
2-(2-chloro-2-phenylethyl)-N-methylbenzenesulfonamide
CID 63205435
N-methyl-2-[[2-(methylsulfamoyl)phenyl]diselanyl]benzenesulfonamide
CID 10553370
2-(2,3-dimethylbutylamino)-N-methylbenzenesulfonamide
CID 64596946
2-(1-hydroxy-3-oxoinden-2-yl)-N-methylbenzenesulfonamide
CID 138601746
2-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 67449324

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-1-cyanoethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-(2-chloro-1-cyanoethyl)-N-methylbenzenesulfonamide (CID 63216285) is 2-(2-chloro-1-cyanoethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-(2-chloro-1-cyanoethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-(2-chloro-1-cyanoethyl)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1C(C#N)CCl.
What is the InChIKey of 2-(2-chloro-1-cyanoethyl)-N-methylbenzenesulfonamide?
The InChIKey is NDDPOFQUDHRXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2S/c1-13-16(14,15)10-5-3-2-4-9(10)8(6-11)7-12/h2-5,8,13H,6H2,1H3.
What are the key properties of 2-(2-chloro-1-cyanoethyl)-N-methylbenzenesulfonamide?
2-(2-chloro-1-cyanoethyl)-N-methylbenzenesulfonamide has a molecular weight of 258.73 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-1-cyanoethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 63216285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).