2-[(4-methylphenyl)sulfonylmethyl]prop-2-enamide

C11H13NO3S — CID 832392

IUPAC2-[(4-methylphenyl)sulfonylmethyl]prop-2-enamide
SMILESC=C(CS(=O)(=O)c1ccc(C)cc1)C(N)=O
InChIInChI=1S/C11H13NO3S/c1-8-3-5-10(6-4-8)16(14,15)7-9(2)11(12)13/h3-6H,2,7H2,1H3,(H2,12,13)
InChIKeyWWCHSBODWUTPBN-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.81
Rot. Bonds4

About 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enamide

2-[(4-methylphenyl)sulfonylmethyl]prop-2-enamide (PubChem CID 832392) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylmethyl]prop-2-enamide
PubChem CID832392
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-[(4-methylphenyl)sulfonylmethyl]prop-2-enamide
SMILESC=C(CS(=O)(=O)c1ccc(C)cc1)C(N)=O
InChIInChI=1S/C11H13NO3S/c1-8-3-5-10(6-4-8)16(14,15)7-9(2)11(12)13/h3-6H,2,7H2,1H3,(H2,12,13)
InChIKeyWWCHSBODWUTPBN-UHFFFAOYSA-N
XLogP0.81
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.81
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enamide?
The IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enamide (CID 832392) is 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enamide.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enamide?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enamide is C=C(CS(=O)(=O)c1ccc(C)cc1)C(N)=O.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enamide?
The InChIKey is WWCHSBODWUTPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-8-3-5-10(6-4-8)16(14,15)7-9(2)11(12)13/h3-6H,2,7H2,1H3,(H2,12,13).
What are the key properties of 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enamide?
2-[(4-methylphenyl)sulfonylmethyl]prop-2-enamide has a molecular weight of 239.30 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enamide is sourced from PubChem (CID 832392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).