N-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide

C14H18N2O3S — CID 60707481

IUPACN-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)N(C)CCC#N)cc1
InChIInChI=1S/C14H18N2O3S/c1-12-4-6-13(7-5-12)20(18,19)11-8-14(17)16(2)10-3-9-15/h4-7H,3,8,10-11H2,1-2H3
InChIKeyYDXMZIONAXEMFW-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.53
Rot. Bonds6

About N-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide

N-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 60707481) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID60707481
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC NameN-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)N(C)CCC#N)cc1
InChIInChI=1S/C14H18N2O3S/c1-12-4-6-13(7-5-12)20(18,19)11-8-14(17)16(2)10-3-9-15/h4-7H,3,8,10-11H2,1-2H3
InChIKeyYDXMZIONAXEMFW-UHFFFAOYSA-N
XLogP1.53
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
CID 78796839
N-(2-cyanoethyl)-2-(4-methoxyphenyl)sulfonyl-N-methylacetamide
CID 64691795
3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55355113
N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide
CID 43806975
N-(3-aminopropyl)-3-(4-chlorophenyl)sulfonyl-N-methylpropanamide
CID 64698778
N-(2-cyanoethyl)-N-methyl-2-(4-methylphenyl)sulfinylacetamide
CID 64691480
N-(2-cyanoethyl)-N-methyl-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide
CID 43214055
N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 9469734
N-[(3-chlorophenyl)methyl]-N-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 9440257
N-[(2,4-difluorophenyl)methyl]-N-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 31840738
methyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate
CID 64689982
N-(2-cyanoethyl)-N-methyl-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanamide
CID 114232257

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide (CID 60707481) is N-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(S(=O)(=O)CCC(=O)N(C)CCC#N)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is YDXMZIONAXEMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-12-4-6-13(7-5-12)20(18,19)11-8-14(17)16(2)10-3-9-15/h4-7H,3,8,10-11H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide?
N-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 294.38 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 60707481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).