1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C17H17ClN2O3S2 — CID 4805567

IUPAC1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H17ClN2O3S2/c18-14-3-6-16(7-4-14)25(22,23)20-11-9-19(10-12-20)17(21)8-5-15-2-1-13-24-15/h1-8,13H,9-12H2
InChIKeyQMDQNZIWPHKZHY-UHFFFAOYSA-N
MW396.92 g/mol
LogP2.95
Rot. Bonds4

About 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 4805567) has the molecular formula C17H17ClN2O3S2 and a molecular weight of 396.92 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID4805567
Molecular FormulaC17H17ClN2O3S2
Molecular Weight396.92 g/mol
Exact Mass396.04
IUPAC Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H17ClN2O3S2/c18-14-3-6-16(7-4-14)25(22,23)20-11-9-19(10-12-20)17(21)8-5-15-2-1-13-24-15/h1-8,13H,9-12H2
InChIKeyQMDQNZIWPHKZHY-UHFFFAOYSA-N
XLogP2.95
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 52.95
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
(E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 24608160
(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
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 4503223
(E)-1-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 2446199
6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
CID 53112690
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 4242357
3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 53112833
3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 71843379
(E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26868463

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 4805567) is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(C=Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is QMDQNZIWPHKZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S2/c18-14-3-6-16(7-4-14)25(22,23)20-11-9-19(10-12-20)17(21)8-5-15-2-1-13-24-15/h1-8,13H,9-12H2.
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 396.92 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 4805567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).