N-(2-methylsulfonylethyl)-3-(2,4,5-trimethylphenyl)prop-2-enamide

C15H21NO3S — CID 47381439

IUPACN-(2-methylsulfonylethyl)-3-(2,4,5-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(C=CC(=O)NCCS(C)(=O)=O)cc1C
InChIInChI=1S/C15H21NO3S/c1-11-9-13(3)14(10-12(11)2)5-6-15(17)16-7-8-20(4,18)19/h5-6,9-10H,7-8H2,1-4H3,(H,16,17)
InChIKeyOZPHGWIFBADHID-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.79
Rot. Bonds5

About N-(2-methylsulfonylethyl)-3-(2,4,5-trimethylphenyl)prop-2-enamide

N-(2-methylsulfonylethyl)-3-(2,4,5-trimethylphenyl)prop-2-enamide (PubChem CID 47381439) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is N-(2-methylsulfonylethyl)-3-(2,4,5-trimethylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-methylsulfonylethyl)-3-(2,4,5-trimethylphenyl)prop-2-enamide
PubChem CID47381439
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameN-(2-methylsulfonylethyl)-3-(2,4,5-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(C=CC(=O)NCCS(C)(=O)=O)cc1C
InChIInChI=1S/C15H21NO3S/c1-11-9-13(3)14(10-12(11)2)5-6-15(17)16-7-8-20(4,18)19/h5-6,9-10H,7-8H2,1-4H3,(H,16,17)
InChIKeyOZPHGWIFBADHID-UHFFFAOYSA-N
XLogP1.79
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-methyl-5-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 81460577
(E)-N-[2-(furan-2-yl)ethyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide
CID 55686707
3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]-N-(2-methylsulfonylethyl)prop-2-enamide
CID 76869180
(E)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide
CID 95179100
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide
CID 51092268
(E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide
CID 51108653
2-[[[(E)-3-(2,4,5-trimethylphenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 99606126
(E)-3-(2,4-dimethylphenyl)-N-(4-hydroxybutyl)prop-2-enamide
CID 106842991
3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 77072917
(E)-N-(2-methylsulfonylethyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 60573919
(Z)-3-(2-methylphenyl)-N-propylprop-2-enamide
CID 97305683
azane;2-methylsulfonylethylcarbamic acid
CID 174924120

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylethyl)-3-(2,4,5-trimethylphenyl)prop-2-enamide?
The IUPAC name of N-(2-methylsulfonylethyl)-3-(2,4,5-trimethylphenyl)prop-2-enamide (CID 47381439) is N-(2-methylsulfonylethyl)-3-(2,4,5-trimethylphenyl)prop-2-enamide.
What is the SMILES notation for N-(2-methylsulfonylethyl)-3-(2,4,5-trimethylphenyl)prop-2-enamide?
The canonical SMILES for N-(2-methylsulfonylethyl)-3-(2,4,5-trimethylphenyl)prop-2-enamide is Cc1cc(C)c(C=CC(=O)NCCS(C)(=O)=O)cc1C.
What is the InChIKey of N-(2-methylsulfonylethyl)-3-(2,4,5-trimethylphenyl)prop-2-enamide?
The InChIKey is OZPHGWIFBADHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11-9-13(3)14(10-12(11)2)5-6-15(17)16-7-8-20(4,18)19/h5-6,9-10H,7-8H2,1-4H3,(H,16,17).
What are the key properties of N-(2-methylsulfonylethyl)-3-(2,4,5-trimethylphenyl)prop-2-enamide?
N-(2-methylsulfonylethyl)-3-(2,4,5-trimethylphenyl)prop-2-enamide has a molecular weight of 295.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylethyl)-3-(2,4,5-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 47381439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).