2-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)prop-2-enamide

C10H11NO3S — CID 151535056

IUPAC2-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)prop-2-enamide
SMILESC=C(C)C(=O)NC1=CCC(=S(=O)=O)C=C1
InChIInChI=1S/C10H11NO3S/c1-7(2)10(12)11-8-3-5-9(6-4-8)15(13)14/h3-5H,1,6H2,2H3,(H,11,12)
InChIKeyPXHBDDIJAZHJSA-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.57
Rot. Bonds2

About 2-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)prop-2-enamide

2-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)prop-2-enamide (PubChem CID 151535056) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)prop-2-enamide
PubChem CID151535056
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name2-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)prop-2-enamide
SMILESC=C(C)C(=O)NC1=CCC(=S(=O)=O)C=C1
InChIInChI=1S/C10H11NO3S/c1-7(2)10(12)11-8-3-5-9(6-4-8)15(13)14/h3-5H,1,6H2,2H3,(H,11,12)
InChIKeyPXHBDDIJAZHJSA-UHFFFAOYSA-N
XLogP0.57
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropen-1-yl)-2-methylprop-2-enamide
CID 175360575
N-cyclohexa-1,5-dien-1-yl-2-methylprop-2-enamide;molecular hydrogen
CID 144596584
6-acetyl-6-hydroxy-4-(2-methylprop-2-enoylamino)cyclohexa-2,4-diene-1-carboxylic acid
CID 67585060
2-(2-methylprop-2-enoylamino)benzenesulfinic acid
CID 57149174
N-[4-[4-(4-anilinoanilino)anilino]phenyl]-2-methylprop-2-enamide
CID 102428329
2-methyl-N-(2-methylprop-2-enoylcarbamoyl)prop-2-enamide
CID 14817903
2-methyl-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 86076819
amino N-(4-methylidenecyclohexa-1,5-dien-1-yl)carbamate
CID 150928421
5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid
CID 773544
methyl 2-(2-methylprop-2-enoylamino)benzoate
CID 23293368
N-(3-anilinophenyl)-2-methylprop-2-enamide
CID 67511613
3-methoxy-2-[4-(2-methylprop-2-enoylamino)anilino]-3-oxopropanoic acid
CID 23561542

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)prop-2-enamide?
The IUPAC name of 2-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)prop-2-enamide (CID 151535056) is 2-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)prop-2-enamide.
What is the SMILES notation for 2-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)prop-2-enamide?
The canonical SMILES for 2-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)prop-2-enamide is C=C(C)C(=O)NC1=CCC(=S(=O)=O)C=C1.
What is the InChIKey of 2-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)prop-2-enamide?
The InChIKey is PXHBDDIJAZHJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-7(2)10(12)11-8-3-5-9(6-4-8)15(13)14/h3-5H,1,6H2,2H3,(H,11,12).
What are the key properties of 2-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)prop-2-enamide?
2-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)prop-2-enamide has a molecular weight of 225.27 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)prop-2-enamide is sourced from PubChem (CID 151535056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).