(E)-3-(4-tert-butylphenyl)sulfonylprop-2-enamide

C13H17NO3S — CID 57399203

IUPAC(E)-3-(4-tert-butylphenyl)sulfonylprop-2-enamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)/C=C/C(N)=O)cc1
InChIInChI=1S/C13H17NO3S/c1-13(2,3)10-4-6-11(7-5-10)18(16,17)9-8-12(14)15/h4-9H,1-3H3,(H2,14,15)/b9-8+
InChIKeyKFYRHICEQMCBRD-CMDGGOBGSA-N
MW267.35 g/mol
LogP1.76
Rot. Bonds3

About (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enamide

(E)-3-(4-tert-butylphenyl)sulfonylprop-2-enamide (PubChem CID 57399203) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)sulfonylprop-2-enamide
PubChem CID57399203
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(E)-3-(4-tert-butylphenyl)sulfonylprop-2-enamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)/C=C/C(N)=O)cc1
InChIInChI=1S/C13H17NO3S/c1-13(2,3)10-4-6-11(7-5-10)18(16,17)9-8-12(14)15/h4-9H,1-3H3,(H2,14,15)/b9-8+
InChIKeyKFYRHICEQMCBRD-CMDGGOBGSA-N
XLogP1.76
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.76
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 (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enamide (CID 57399203) is (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enamide is CC(C)(C)c1ccc(S(=O)(=O)/C=C/C(N)=O)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enamide?
The InChIKey is KFYRHICEQMCBRD-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(2,3)10-4-6-11(7-5-10)18(16,17)9-8-12(14)15/h4-9H,1-3H3,(H2,14,15)/b9-8+.
What are the key properties of (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enamide?
(E)-3-(4-tert-butylphenyl)sulfonylprop-2-enamide has a molecular weight of 267.35 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 57399203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).