N-[4-(methanesulfonamido)-3-methylphenyl]but-2-enamide

C12H16N2O3S — CID 112727081

IUPACN-[4-(methanesulfonamido)-3-methylphenyl]but-2-enamide
SMILESCC=CC(=O)Nc1ccc(NS(C)(=O)=O)c(C)c1
InChIInChI=1S/C12H16N2O3S/c1-4-5-12(15)13-10-6-7-11(9(2)8-10)14-18(3,16)17/h4-8,14H,1-3H3,(H,13,15)
InChIKeyXROASVJXXLSOID-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.88
Rot. Bonds4

About N-[4-(methanesulfonamido)-3-methylphenyl]but-2-enamide

N-[4-(methanesulfonamido)-3-methylphenyl]but-2-enamide (PubChem CID 112727081) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-[4-(methanesulfonamido)-3-methylphenyl]but-2-enamide.

Molecular Properties

Compound NameN-[4-(methanesulfonamido)-3-methylphenyl]but-2-enamide
PubChem CID112727081
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-[4-(methanesulfonamido)-3-methylphenyl]but-2-enamide
SMILESCC=CC(=O)Nc1ccc(NS(C)(=O)=O)c(C)c1
InChIInChI=1S/C12H16N2O3S/c1-4-5-12(15)13-10-6-7-11(9(2)8-10)14-18(3,16)17/h4-8,14H,1-3H3,(H,13,15)
InChIKeyXROASVJXXLSOID-UHFFFAOYSA-N
XLogP1.88
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(methanesulfonamido)-3-methylphenyl]-2-methylpropanamide
CID 34169606
3-amino-N-[4-(methanesulfonamido)-3-methylphenyl]propanamide
CID 43710308
N-[4-(methanesulfonamido)-3-methylphenyl]-2-methyl-2-(methylamino)propanamide
CID 62835077
2-amino-2-ethyl-N-[4-(methanesulfonamido)-3-methylphenyl]butanamide
CID 79813982
N-[4-(methanesulfonamido)-3-methylphenyl]-2-methyl-3-(methylamino)propanamide
CID 79195858
3-amino-N-[4-(methanesulfonamido)-3-methylphenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62807917
N-(4-bromo-3-methylphenyl)-4-(methanesulfonamido)-3-methylbenzamide
CID 19062672
(E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 55510786
(E)-N-(2,4-dimethylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31244061
4-amino-N-[4-(methanesulfonamido)-3-methylphenyl]-3-methylbutanamide
CID 81076245
N-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide
CID 35345299
(E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide
CID 24659674

Frequently Asked Questions

What is the IUPAC name of N-[4-(methanesulfonamido)-3-methylphenyl]but-2-enamide?
The IUPAC name of N-[4-(methanesulfonamido)-3-methylphenyl]but-2-enamide (CID 112727081) is N-[4-(methanesulfonamido)-3-methylphenyl]but-2-enamide.
What is the SMILES notation for N-[4-(methanesulfonamido)-3-methylphenyl]but-2-enamide?
The canonical SMILES for N-[4-(methanesulfonamido)-3-methylphenyl]but-2-enamide is CC=CC(=O)Nc1ccc(NS(C)(=O)=O)c(C)c1.
What is the InChIKey of N-[4-(methanesulfonamido)-3-methylphenyl]but-2-enamide?
The InChIKey is XROASVJXXLSOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-4-5-12(15)13-10-6-7-11(9(2)8-10)14-18(3,16)17/h4-8,14H,1-3H3,(H,13,15).
What are the key properties of N-[4-(methanesulfonamido)-3-methylphenyl]but-2-enamide?
N-[4-(methanesulfonamido)-3-methylphenyl]but-2-enamide has a molecular weight of 268.34 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methanesulfonamido)-3-methylphenyl]but-2-enamide is sourced from PubChem (CID 112727081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).