N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide

C14H18N2O4S — CID 43806975

IUPACN-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide
SMILESCN(CCC#N)C(=O)CCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H18N2O4S/c1-16(10-3-9-15)14(17)8-11-20-12-4-6-13(7-5-12)21(2,18)19/h4-7H,3,8,10-11H2,1-2H3
InChIKeyPPTHTXRQBURKEE-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.23
Rot. Bonds7

About N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide

N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide (PubChem CID 43806975) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide
PubChem CID43806975
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC NameN-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide
SMILESCN(CCC#N)C(=O)CCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H18N2O4S/c1-16(10-3-9-15)14(17)8-11-20-12-4-6-13(7-5-12)21(2,18)19/h4-7H,3,8,10-11H2,1-2H3
InChIKeyPPTHTXRQBURKEE-UHFFFAOYSA-N
XLogP1.23
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-3-(3,4-dimethylphenoxy)-N-methylpropanamide
CID 43243762
4-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]butanamide
CID 119306199
3-(4-bromo-3-fluorophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide
CID 65203657
N-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide
CID 43803923
3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide
CID 61093339
N-(cyclopropylmethyl)-N-methyl-4-(4-methylsulfonylphenoxy)butanamide
CID 51096284
N-(2-cyanoethyl)-2-(4-methoxyphenyl)sulfonyl-N-methylacetamide
CID 64691795
N-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 60707481
2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid
CID 119358763
N-(2-cyanoethyl)-3-methoxy-N-methylpropanamide
CID 43289311
N-(2-cyanoethyl)-3-(5-cyano-2-methylphenoxy)-N-methylpropanamide
CID 107658067
N-(2-cyanoethyl)-N-methyl-4-propoxybenzamide
CID 8778883

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide (CID 43806975) is N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide is CN(CCC#N)C(=O)CCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide?
The InChIKey is PPTHTXRQBURKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-16(10-3-9-15)14(17)8-11-20-12-4-6-13(7-5-12)21(2,18)19/h4-7H,3,8,10-11H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide?
N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide has a molecular weight of 310.38 g/mol, XLogP of 1.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide is sourced from PubChem (CID 43806975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).