N-(2-cyanoethyl)-N-methyl-2-(4-methylphenyl)sulfinylacetamide

C13H16N2O2S — CID 64691480

IUPACN-(2-cyanoethyl)-N-methyl-2-(4-methylphenyl)sulfinylacetamide
SMILESCc1ccc(S(=O)CC(=O)N(C)CCC#N)cc1
InChIInChI=1S/C13H16N2O2S/c1-11-4-6-12(7-5-11)18(17)10-13(16)15(2)9-3-8-14/h4-7H,3,9-10H2,1-2H3
InChIKeyPNTDJCUVJOHFOO-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.47
Rot. Bonds5

About N-(2-cyanoethyl)-N-methyl-2-(4-methylphenyl)sulfinylacetamide

N-(2-cyanoethyl)-N-methyl-2-(4-methylphenyl)sulfinylacetamide (PubChem CID 64691480) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-2-(4-methylphenyl)sulfinylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-2-(4-methylphenyl)sulfinylacetamide
PubChem CID64691480
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-(2-cyanoethyl)-N-methyl-2-(4-methylphenyl)sulfinylacetamide
SMILESCc1ccc(S(=O)CC(=O)N(C)CCC#N)cc1
InChIInChI=1S/C13H16N2O2S/c1-11-4-6-12(7-5-11)18(17)10-13(16)15(2)9-3-8-14/h4-7H,3,9-10H2,1-2H3
InChIKeyPNTDJCUVJOHFOO-UHFFFAOYSA-N
XLogP1.47
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-2-[(R)-(4-methylphenyl)sulfinyl]acetamide
CID 10867970
N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfinyl-N-methylacetamide
CID 115477733
N-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide
CID 64692307
N-(2-cyanoethyl)-N-methyl-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide
CID 43214055
N-(2-cyanoethyl)-3-(2,5-dimethylphenyl)sulfinyl-N-methylpropanamide
CID 64691685
N-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 60707481
N-(2-cyanoethyl)-N-methyl-2-propylsulfinylacetamide
CID 64689666
2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 54403067
N-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
CID 78796839
4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile
CID 14380227
N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide
CID 64691689
N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-2-(4-methylphenyl)sulfinylacetamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-2-(4-methylphenyl)sulfinylacetamide (CID 64691480) is N-(2-cyanoethyl)-N-methyl-2-(4-methylphenyl)sulfinylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-2-(4-methylphenyl)sulfinylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-2-(4-methylphenyl)sulfinylacetamide is Cc1ccc(S(=O)CC(=O)N(C)CCC#N)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-2-(4-methylphenyl)sulfinylacetamide?
The InChIKey is PNTDJCUVJOHFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-11-4-6-12(7-5-11)18(17)10-13(16)15(2)9-3-8-14/h4-7H,3,9-10H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-2-(4-methylphenyl)sulfinylacetamide?
N-(2-cyanoethyl)-N-methyl-2-(4-methylphenyl)sulfinylacetamide has a molecular weight of 264.35 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-2-(4-methylphenyl)sulfinylacetamide is sourced from PubChem (CID 64691480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).