(E)-3-(4-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)prop-2-enamide

C17H16ClNO4S — CID 1112418

IUPAC(E)-3-(4-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)prop-2-enamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClNO4S/c1-2-24(22,23)14-8-9-16(20)15(11-14)19-17(21)10-5-12-3-6-13(18)7-4-12/h3-11,20H,2H2,1H3,(H,19,21)/b10-5+
InChIKeyXFLIIYUQKBOARX-BJMVGYQFSA-N
MW365.84 g/mol
LogP3.49
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)prop-2-enamide

(E)-3-(4-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)prop-2-enamide (PubChem CID 1112418) has the molecular formula C17H16ClNO4S and a molecular weight of 365.84 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)prop-2-enamide
PubChem CID1112418
Molecular FormulaC17H16ClNO4S
Molecular Weight365.84 g/mol
Exact Mass365.05
IUPAC Name(E)-3-(4-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)prop-2-enamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClNO4S/c1-2-24(22,23)14-8-9-16(20)15(11-14)19-17(21)10-5-12-3-6-13(18)7-4-12/h3-11,20H,2H2,1H3,(H,19,21)/b10-5+
InChIKeyXFLIIYUQKBOARX-BJMVGYQFSA-N
XLogP3.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)prop-2-enamide (CID 1112418) is (E)-3-(4-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)prop-2-enamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)/C=C/c2ccc(Cl)cc2)c1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)prop-2-enamide?
The InChIKey is XFLIIYUQKBOARX-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H16ClNO4S/c1-2-24(22,23)14-8-9-16(20)15(11-14)19-17(21)10-5-12-3-6-13(18)7-4-12/h3-11,20H,2H2,1H3,(H,19,21)/b10-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)prop-2-enamide has a molecular weight of 365.84 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 1112418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).