N-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide

C16H22N2O2S — CID 64692307

IUPACN-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide
SMILESCC(C)c1ccc(S(=O)CCC(=O)N(C)CCC#N)cc1
InChIInChI=1S/C16H22N2O2S/c1-13(2)14-5-7-15(8-6-14)21(20)12-9-16(19)18(3)11-4-10-17/h5-8,13H,4,9,11-12H2,1-3H3
InChIKeyCLFLVZXRLDQZFE-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.68
Rot. Bonds7

About N-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide

N-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide (PubChem CID 64692307) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide
PubChem CID64692307
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide
SMILESCC(C)c1ccc(S(=O)CCC(=O)N(C)CCC#N)cc1
InChIInChI=1S/C16H22N2O2S/c1-13(2)14-5-7-15(8-6-14)21(20)12-9-16(19)18(3)11-4-10-17/h5-8,13H,4,9,11-12H2,1-3H3
InChIKeyCLFLVZXRLDQZFE-UHFFFAOYSA-N
XLogP2.68
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide
CID 64691689
5-(4-propan-2-ylphenyl)sulfinylpentanenitrile
CID 63791236
N-(2-cyanoethyl)-N-methyl-2-(4-methylphenyl)sulfinylacetamide
CID 64691480
N-(2-cyanoethyl)-3-(2,5-dimethylphenyl)sulfinyl-N-methylpropanamide
CID 64691685
3-cyano-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 94688472
N-(2-cyanoethyl)-N-methyl-3-[methyl(2-methylpropyl)amino]propanamide
CID 43289053
N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide
CID 43289949
N-(2-cyanoethyl)-N-methyl-3-[(2-methylphenyl)methylsulfinyl]propanamide
CID 64692485
4-(4-propan-2-ylphenyl)sulfinylbutanoic acid
CID 61302941
N-(3-aminopropyl)-3-(4-bromophenyl)sulfinyl-N-methylpropanamide
CID 81329247
5-(4-propan-2-ylphenyl)sulfinylpentanoic acid
CID 61302550
3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile
CID 62035638

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide (CID 64692307) is N-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide is CC(C)c1ccc(S(=O)CCC(=O)N(C)CCC#N)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide?
The InChIKey is CLFLVZXRLDQZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-13(2)14-5-7-15(8-6-14)21(20)12-9-16(19)18(3)11-4-10-17/h5-8,13H,4,9,11-12H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide?
N-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide has a molecular weight of 306.43 g/mol, XLogP of 2.68, 7 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-3-(4-propan-2-ylphenyl)sulfinylpropanamide is sourced from PubChem (CID 64692307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).