(E)-3-(2-chlorophenyl)sulfonyl-N-(2-phenylethyl)prop-2-enamide

C17H16ClNO3S — CID 155670642

IUPAC(E)-3-(2-chlorophenyl)sulfonyl-N-(2-phenylethyl)prop-2-enamide
SMILESO=C(/C=C/S(=O)(=O)c1ccccc1Cl)NCCc1ccccc1
InChIInChI=1S/C17H16ClNO3S/c18-15-8-4-5-9-16(15)23(21,22)13-11-17(20)19-12-10-14-6-2-1-3-7-14/h1-9,11,13H,10,12H2,(H,19,20)/b13-11+
InChIKeyLRQVDERBRUKUSN-ACCUITESSA-N
MW349.84 g/mol
LogP2.99
Rot. Bonds6

About (E)-3-(2-chlorophenyl)sulfonyl-N-(2-phenylethyl)prop-2-enamide

(E)-3-(2-chlorophenyl)sulfonyl-N-(2-phenylethyl)prop-2-enamide (PubChem CID 155670642) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)sulfonyl-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)sulfonyl-N-(2-phenylethyl)prop-2-enamide
PubChem CID155670642
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Name(E)-3-(2-chlorophenyl)sulfonyl-N-(2-phenylethyl)prop-2-enamide
SMILESO=C(/C=C/S(=O)(=O)c1ccccc1Cl)NCCc1ccccc1
InChIInChI=1S/C17H16ClNO3S/c18-15-8-4-5-9-16(15)23(21,22)13-11-17(20)19-12-10-14-6-2-1-3-7-14/h1-9,11,13H,10,12H2,(H,19,20)/b13-11+
InChIKeyLRQVDERBRUKUSN-ACCUITESSA-N
XLogP2.99
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.99
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-(2-chlorophenyl)sulfonyl-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)sulfonyl-N-(2-phenylethyl)prop-2-enamide (CID 155670642) is (E)-3-(2-chlorophenyl)sulfonyl-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)sulfonyl-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)sulfonyl-N-(2-phenylethyl)prop-2-enamide is O=C(/C=C/S(=O)(=O)c1ccccc1Cl)NCCc1ccccc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)sulfonyl-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is LRQVDERBRUKUSN-ACCUITESSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c18-15-8-4-5-9-16(15)23(21,22)13-11-17(20)19-12-10-14-6-2-1-3-7-14/h1-9,11,13H,10,12H2,(H,19,20)/b13-11+.
What are the key properties of (E)-3-(2-chlorophenyl)sulfonyl-N-(2-phenylethyl)prop-2-enamide?
(E)-3-(2-chlorophenyl)sulfonyl-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 349.84 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)sulfonyl-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 155670642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).