(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one

C21H17BrO3S2 — CID 52947074

IUPAC(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)/C(=C/c2ccc(C)s2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H17BrO3S2/c1-14-3-11-19(12-4-14)27(24,25)20(13-18-10-5-15(2)26-18)21(23)16-6-8-17(22)9-7-16/h3-13H,1-2H3/b20-13+
InChIKeyFEHMAJOXCNGSBO-DEDYPNTBSA-N
MW461.40 g/mol
LogP5.83
Rot. Bonds5

About (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 52947074) has the molecular formula C21H17BrO3S2 and a molecular weight of 461.40 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID52947074
Molecular FormulaC21H17BrO3S2
Molecular Weight461.40 g/mol
Exact Mass459.98
IUPAC Name(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)/C(=C/c2ccc(C)s2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H17BrO3S2/c1-14-3-11-19(12-4-14)27(24,25)20(13-18-10-5-15(2)26-18)21(23)16-6-8-17(22)9-7-16/h3-13H,1-2H3/b20-13+
InChIKeyFEHMAJOXCNGSBO-DEDYPNTBSA-N
XLogP5.83
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 55.83
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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Related Compounds

(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-thiophen-2-ylprop-2-en-1-one
CID 52945335
(Z)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
CID 155812790
(E)-3-(4-bromo-3-hydroxyphenyl)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one
CID 52949500
(E)-2-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
CID 52946673
1-[(Z)-2-(4-bromophenyl)sulfonyl-1,2-dichloroethenyl]-4-methylbenzene
CID 138971276
(Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
CID 68943037
1-(4-bromophenyl)sulfonyl-4-methylbenzene
CID 11426909
(Z)-1-(4-chlorophenyl)-2-[(E)-3-(4-chlorophenyl)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]sulfonyl-3-(4-methylphenyl)prop-2-en-1-one
CID 15358569
2-[(4-bromophenyl)hydrazinylidene]-2-(4-methylphenyl)sulfonylacetaldehyde
CID 2320635
(E)-1-(4-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
CID 52949112
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 18829743

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 52947074) is (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccc(S(=O)(=O)/C(=C/c2ccc(C)s2)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is FEHMAJOXCNGSBO-DEDYPNTBSA-N. The full InChI is InChI=1S/C21H17BrO3S2/c1-14-3-11-19(12-4-14)27(24,25)20(13-18-10-5-15(2)26-18)21(23)16-6-8-17(22)9-7-16/h3-13H,1-2H3/b20-13+.
What are the key properties of (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 461.40 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 52947074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).