N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide

C13H14Cl2N2O2S — CID 64691689

IUPACN-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide
SMILESCN(CCC#N)C(=O)CCS(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H14Cl2N2O2S/c1-17(7-2-6-16)13(18)5-8-20(19)12-9-10(14)3-4-11(12)15/h3-4,9H,2,5,7-8H2,1H3
InChIKeyXLMHGTYEWFQOSZ-UHFFFAOYSA-N
MW333.24 g/mol
LogP2.86
Rot. Bonds6

About N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide

N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide (PubChem CID 64691689) has the molecular formula C13H14Cl2N2O2S and a molecular weight of 333.24 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide
PubChem CID64691689
Molecular FormulaC13H14Cl2N2O2S
Molecular Weight333.24 g/mol
Exact Mass332.02
IUPAC NameN-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide
SMILESCN(CCC#N)C(=O)CCS(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H14Cl2N2O2S/c1-17(7-2-6-16)13(18)5-8-20(19)12-9-10(14)3-4-11(12)15/h3-4,9H,2,5,7-8H2,1H3
InChIKeyXLMHGTYEWFQOSZ-UHFFFAOYSA-N
XLogP2.86
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide
CID 64692307
N-(2-cyanoethyl)-3-(2,5-dimethylphenyl)sulfinyl-N-methylpropanamide
CID 64691685
N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide
CID 43289949
N-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide
CID 64692201
N-(2-cyanoethyl)-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 43213478
N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfinyl-N-methylacetamide
CID 115477733
3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide
CID 62645592
3-cyano-N-[(2,4-dichlorophenyl)methyl]-N-methylpropanamide
CID 94697067
2-[(3-chlorophenyl)methyl-methylamino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60696496
N-(2-cyanoethyl)-N-methyl-2-(4-methylphenyl)sulfinylacetamide
CID 64691480
N-(2-cyanoethyl)-N-methyl-3-[(2-methylphenyl)methylsulfinyl]propanamide
CID 64692485
4-chloro-N-[4-[2-cyanoethyl(methyl)amino]-4-oxobutyl]benzamide
CID 78796616

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide (CID 64691689) is N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide is CN(CCC#N)C(=O)CCS(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide?
The InChIKey is XLMHGTYEWFQOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O2S/c1-17(7-2-6-16)13(18)5-8-20(19)12-9-10(14)3-4-11(12)15/h3-4,9H,2,5,7-8H2,1H3.
What are the key properties of N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide?
N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide has a molecular weight of 333.24 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide is sourced from PubChem (CID 64691689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).