N-(4-methylsulfonyl-2-prop-2-enylphenyl)prop-2-enamide

C13H15NO3S — CID 102287611

IUPACN-(4-methylsulfonyl-2-prop-2-enylphenyl)prop-2-enamide
SMILESC=CCc1cc(S(C)(=O)=O)ccc1NC(=O)C=C
InChIInChI=1S/C13H15NO3S/c1-4-6-10-9-11(18(3,16)17)7-8-12(10)14-13(15)5-2/h4-5,7-9H,1-2,6H2,3H3,(H,14,15)
InChIKeyNNWPFAXODYINGK-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.94
Rot. Bonds5

About N-(4-methylsulfonyl-2-prop-2-enylphenyl)prop-2-enamide

N-(4-methylsulfonyl-2-prop-2-enylphenyl)prop-2-enamide (PubChem CID 102287611) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is N-(4-methylsulfonyl-2-prop-2-enylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-methylsulfonyl-2-prop-2-enylphenyl)prop-2-enamide
PubChem CID102287611
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC NameN-(4-methylsulfonyl-2-prop-2-enylphenyl)prop-2-enamide
SMILESC=CCc1cc(S(C)(=O)=O)ccc1NC(=O)C=C
InChIInChI=1S/C13H15NO3S/c1-4-6-10-9-11(18(3,16)17)7-8-12(10)14-13(15)5-2/h4-5,7-9H,1-2,6H2,3H3,(H,14,15)
InChIKeyNNWPFAXODYINGK-UHFFFAOYSA-N
XLogP1.94
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonyl-2-prop-2-enylphenyl)prop-2-enamide?
The IUPAC name of N-(4-methylsulfonyl-2-prop-2-enylphenyl)prop-2-enamide (CID 102287611) is N-(4-methylsulfonyl-2-prop-2-enylphenyl)prop-2-enamide.
What is the SMILES notation for N-(4-methylsulfonyl-2-prop-2-enylphenyl)prop-2-enamide?
The canonical SMILES for N-(4-methylsulfonyl-2-prop-2-enylphenyl)prop-2-enamide is C=CCc1cc(S(C)(=O)=O)ccc1NC(=O)C=C.
What is the InChIKey of N-(4-methylsulfonyl-2-prop-2-enylphenyl)prop-2-enamide?
The InChIKey is NNWPFAXODYINGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-4-6-10-9-11(18(3,16)17)7-8-12(10)14-13(15)5-2/h4-5,7-9H,1-2,6H2,3H3,(H,14,15).
What are the key properties of N-(4-methylsulfonyl-2-prop-2-enylphenyl)prop-2-enamide?
N-(4-methylsulfonyl-2-prop-2-enylphenyl)prop-2-enamide has a molecular weight of 265.33 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonyl-2-prop-2-enylphenyl)prop-2-enamide is sourced from PubChem (CID 102287611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).