1-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)methanesulfonamide

C13H14ClN3O2S — CID 17257633

IUPAC1-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)methanesulfonamide
SMILESN#CCCN(CCC#N)S(=O)(=O)Cc1ccccc1Cl
InChIInChI=1S/C13H14ClN3O2S/c14-13-6-2-1-5-12(13)11-20(18,19)17(9-3-7-15)10-4-8-16/h1-2,5-6H,3-4,9-11H2
InChIKeyVWJLLEKUAIIUAD-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.30
Rot. Bonds7

About 1-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)methanesulfonamide

1-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)methanesulfonamide (PubChem CID 17257633) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)methanesulfonamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)methanesulfonamide
PubChem CID17257633
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name1-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)methanesulfonamide
SMILESN#CCCN(CCC#N)S(=O)(=O)Cc1ccccc1Cl
InChIInChI=1S/C13H14ClN3O2S/c14-13-6-2-1-5-12(13)11-20(18,19)17(9-3-7-15)10-4-8-16/h1-2,5-6H,3-4,9-11H2
InChIKeyVWJLLEKUAIIUAD-UHFFFAOYSA-N
XLogP2.30
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyanoethyl)-1-(2-cyanophenyl)-N-(2-methoxyethyl)methanesulfonamide
CID 63286913
N-(2-aminoethyl)-1-(2-chlorophenyl)-N-(2-phenylethyl)methanesulfonamide;hydrochloride
CID 120895321
N-(2-cyanoethyl)-N-ethyl-1-phenylmethanesulfonamide
CID 54992479
5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile
CID 60692186
2-[(2-chlorophenyl)methyl-methylamino]-N-(2-cyanoethyl)-N-methylpropanamide
CID 86911542
N-(3-amino-4-methylpentyl)-1-(2-chlorophenyl)-N-methylmethanesulfonamide;hydrochloride
CID 119992025
2-[(2-chlorophenyl)methyl-methylamino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60696457
1-(2-chlorophenyl)-N-methyl-N-(2-thiophen-2-ylethyl)methanesulfonamide
CID 110733491
(E)-2-(2-chlorophenyl)-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)ethenesulfonamide
CID 86778158
3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 3731501
2-chloro-N,N-bis(2-cyanoethyl)benzamide
CID 521802
N-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide
CID 62020510

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)methanesulfonamide?
The IUPAC name of 1-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)methanesulfonamide (CID 17257633) is 1-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)methanesulfonamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)methanesulfonamide?
The canonical SMILES for 1-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)methanesulfonamide is N#CCCN(CCC#N)S(=O)(=O)Cc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)methanesulfonamide?
The InChIKey is VWJLLEKUAIIUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c14-13-6-2-1-5-12(13)11-20(18,19)17(9-3-7-15)10-4-8-16/h1-2,5-6H,3-4,9-11H2.
What are the key properties of 1-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)methanesulfonamide?
1-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)methanesulfonamide has a molecular weight of 311.79 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)methanesulfonamide is sourced from PubChem (CID 17257633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).