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

C13H14Cl2N2OS — CID 43289949

IUPACN-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide
SMILESCN(CCC#N)C(=O)CCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H14Cl2N2OS/c1-17(7-2-6-16)13(18)5-8-19-12-9-10(14)3-4-11(12)15/h3-4,9H,2,5,7-8H2,1H3
InChIKeyKWHBAFZGMKQCOZ-UHFFFAOYSA-N
MW317.24 g/mol
LogP3.85
Rot. Bonds6

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

N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide (PubChem CID 43289949) has the molecular formula C13H14Cl2N2OS and a molecular weight of 317.24 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide
PubChem CID43289949
Molecular FormulaC13H14Cl2N2OS
Molecular Weight317.24 g/mol
Exact Mass316.02
IUPAC NameN-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide
SMILESCN(CCC#N)C(=O)CCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H14Cl2N2OS/c1-17(7-2-6-16)13(18)5-8-19-12-9-10(14)3-4-11(12)15/h3-4,9H,2,5,7-8H2,1H3
InChIKeyKWHBAFZGMKQCOZ-UHFFFAOYSA-N
XLogP3.85
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide
CID 62645592
N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide
CID 64691689
2-(2-amino-4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide
CID 43250905
N-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide
CID 43214065
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)-N-methyl-3-(5-methylpyrimidin-2-yl)sulfanylpropanamide
CID 61383078
3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid
CID 60833765
4-chloro-N-[4-[2-cyanoethyl(methyl)amino]-4-oxobutyl]benzamide
CID 78796616
3-cyano-N-[(2,4-dichlorophenyl)methyl]-N-methylpropanamide
CID 94697067
N-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide
CID 64692307
N-(2-cyanoethyl)-N-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 55054229

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide (CID 43289949) is N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide is CN(CCC#N)C(=O)CCSc1cc(Cl)ccc1Cl.
What is the InChIKey of N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide?
The InChIKey is KWHBAFZGMKQCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2OS/c1-17(7-2-6-16)13(18)5-8-19-12-9-10(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)sulfanyl-N-methylpropanamide?
N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide has a molecular weight of 317.24 g/mol, XLogP of 3.85, 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)sulfanyl-N-methylpropanamide is sourced from PubChem (CID 43289949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).