(E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C21H23BrN2O3S — CID 2674866

IUPAC(E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cccc(Br)c3)CC2)cc1C
InChIInChI=1S/C21H23BrN2O3S/c1-16-6-8-20(14-17(16)2)28(26,27)24-12-10-23(11-13-24)21(25)9-7-18-4-3-5-19(22)15-18/h3-9,14-15H,10-13H2,1-2H3/b9-7+
InChIKeyKEHFYPBGEHKSPL-VQHVLOKHSA-N
MW463.40 g/mol
LogP3.61
Rot. Bonds4

About (E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 2674866) has the molecular formula C21H23BrN2O3S and a molecular weight of 463.40 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID2674866
Molecular FormulaC21H23BrN2O3S
Molecular Weight463.40 g/mol
Exact Mass462.06
IUPAC Name(E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cccc(Br)c3)CC2)cc1C
InChIInChI=1S/C21H23BrN2O3S/c1-16-6-8-20(14-17(16)2)28(26,27)24-12-10-23(11-13-24)21(25)9-7-18-4-3-5-19(22)15-18/h3-9,14-15H,10-13H2,1-2H3/b9-7+
InChIKeyKEHFYPBGEHKSPL-VQHVLOKHSA-N
XLogP3.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2674821
5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 175455247
3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 78583442
2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3676047
(E)-3-(3-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9496290
(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2420624
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868023
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one
CID 60529173
(E)-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 26559227
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 6215578
(E)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 16594162
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 74491221

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 2674866) is (E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cccc(Br)c3)CC2)cc1C.
What is the InChIKey of (E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is KEHFYPBGEHKSPL-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H23BrN2O3S/c1-16-6-8-20(14-17(16)2)28(26,27)24-12-10-23(11-13-24)21(25)9-7-18-4-3-5-19(22)15-18/h3-9,14-15H,10-13H2,1-2H3/b9-7+.
What are the key properties of (E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 463.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 2674866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).