(E)-1-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C17H15BrCl2N2O3S2 — CID 2446199

IUPAC(E)-1-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1
InChIInChI=1S/C17H15BrCl2N2O3S2/c18-12-10-14(19)17(15(20)11-12)27(24,25)22-7-5-21(6-8-22)16(23)4-3-13-2-1-9-26-13/h1-4,9-11H,5-8H2/b4-3+
InChIKeyXGUMAQXYROHCKX-ONEGZZNKSA-N
MW510.26 g/mol
LogP4.36
Rot. Bonds4

About (E)-1-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 2446199) has the molecular formula C17H15BrCl2N2O3S2 and a molecular weight of 510.26 g/mol. Its IUPAC name is (E)-1-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID2446199
Molecular FormulaC17H15BrCl2N2O3S2
Molecular Weight510.26 g/mol
Exact Mass507.91
IUPAC Name(E)-1-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1
InChIInChI=1S/C17H15BrCl2N2O3S2/c18-12-10-14(19)17(15(20)11-12)27(24,25)22-7-5-21(6-8-22)16(23)4-3-13-2-1-9-26-13/h1-4,9-11H,5-8H2/b4-3+
InChIKeyXGUMAQXYROHCKX-ONEGZZNKSA-N
XLogP4.36
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.26
LogP ≤ 54.36
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-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26869435
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4805567
(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 8700205
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 8641373
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
CID 53112690
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazine
CID 30172890
(E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26868463
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 74511507
1-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202
(E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 26778338
3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 53112833

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 2446199) is (E)-1-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1.
What is the InChIKey of (E)-1-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is XGUMAQXYROHCKX-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H15BrCl2N2O3S2/c18-12-10-14(19)17(15(20)11-12)27(24,25)22-7-5-21(6-8-22)16(23)4-3-13-2-1-9-26-13/h1-4,9-11H,5-8H2/b4-3+.
What are the key properties of (E)-1-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 510.26 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 2446199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).