(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(3-methylthiophen-2-yl)prop-2-en-1-one

C21H17ClO3S2 — CID 52943433

IUPAC(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)/C(=C/c2sccc2C)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClO3S2/c1-14-3-9-18(10-4-14)27(24,25)20(13-19-15(2)11-12-26-19)21(23)16-5-7-17(22)8-6-16/h3-13H,1-2H3/b20-13+
InChIKeyLTSDPTOQGJFJJR-DEDYPNTBSA-N
MW416.95 g/mol
LogP5.72
Rot. Bonds5

About (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(3-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 52943433) has the molecular formula C21H17ClO3S2 and a molecular weight of 416.95 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID52943433
Molecular FormulaC21H17ClO3S2
Molecular Weight416.95 g/mol
Exact Mass416.03
IUPAC Name(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)/C(=C/c2sccc2C)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClO3S2/c1-14-3-9-18(10-4-14)27(24,25)20(13-19-15(2)11-12-26-19)21(23)16-5-7-17(22)8-6-16/h3-13H,1-2H3/b20-13+
InChIKeyLTSDPTOQGJFJJR-DEDYPNTBSA-N
XLogP5.72
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.95
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 52943433) is (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(3-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccc(S(=O)(=O)/C(=C/c2sccc2C)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is LTSDPTOQGJFJJR-DEDYPNTBSA-N. The full InChI is InChI=1S/C21H17ClO3S2/c1-14-3-9-18(10-4-14)27(24,25)20(13-19-15(2)11-12-26-19)21(23)16-5-7-17(22)8-6-16/h3-13H,1-2H3/b20-13+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 416.95 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 52943433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).