N-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide

C12H12Cl2N2O3S — CID 64692201

IUPACN-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide
SMILESCN(CCC#N)C(=O)CS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H12Cl2N2O3S/c1-16(6-2-5-15)12(17)8-20(18,19)11-7-9(13)3-4-10(11)14/h3-4,7H,2,6,8H2,1H3
InChIKeyRXYQPDSCLRGENI-UHFFFAOYSA-N
MW335.21 g/mol
LogP2.14
Rot. Bonds5

About N-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide

N-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide (PubChem CID 64692201) has the molecular formula C12H12Cl2N2O3S and a molecular weight of 335.21 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide
PubChem CID64692201
Molecular FormulaC12H12Cl2N2O3S
Molecular Weight335.21 g/mol
Exact Mass333.99
IUPAC NameN-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide
SMILESCN(CCC#N)C(=O)CS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H12Cl2N2O3S/c1-16(6-2-5-15)12(17)8-20(18,19)11-7-9(13)3-4-10(11)14/h3-4,7H,2,6,8H2,1H3
InChIKeyRXYQPDSCLRGENI-UHFFFAOYSA-N
XLogP2.14
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 43213478
N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide
CID 43289949
N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide
CID 64691689
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823635
N-[2-(4-cyanophenyl)ethyl]-3-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-methylpropanamide
CID 69421856
N-(2-cyanoethyl)-2-(4-methoxyphenyl)sulfonyl-N-methylacetamide
CID 64691795
2-(2,5-dichlorophenyl)sulfonylacetamide
CID 13344609
3-[(3-chlorophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-methylpropanamide
CID 78797988
N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfonyl-N-methylacetamide
CID 64689740
4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 60676350
4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43309827
2-(2-amino-4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide
CID 43250905

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide (CID 64692201) is N-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide is CN(CCC#N)C(=O)CS(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide?
The InChIKey is RXYQPDSCLRGENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3S/c1-16(6-2-5-15)12(17)8-20(18,19)11-7-9(13)3-4-10(11)14/h3-4,7H,2,6,8H2,1H3.
What are the key properties of N-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide?
N-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide has a molecular weight of 335.21 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide is sourced from PubChem (CID 64692201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).