1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one

C17H18ClFN2O3S3 — CID 26785201

IUPAC1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
SMILESO=C(CCSc1ccccc1F)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C17H18ClFN2O3S3/c18-15-5-6-17(26-15)27(23,24)21-10-8-20(9-11-21)16(22)7-12-25-14-4-2-1-3-13(14)19/h1-6H,7-12H2
InChIKeyJPGCQVPMLXMUGP-UHFFFAOYSA-N
MW448.99 g/mol
LogP3.56
Rot. Bonds6

About 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one

1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one (PubChem CID 26785201) has the molecular formula C17H18ClFN2O3S3 and a molecular weight of 448.99 g/mol. Its IUPAC name is 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
PubChem CID26785201
Molecular FormulaC17H18ClFN2O3S3
Molecular Weight448.99 g/mol
Exact Mass448.02
IUPAC Name1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
SMILESO=C(CCSc1ccccc1F)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C17H18ClFN2O3S3/c18-15-5-6-17(26-15)27(23,24)21-10-8-20(9-11-21)16(22)7-12-25-14-4-2-1-3-13(14)19/h1-6H,7-12H2
InChIKeyJPGCQVPMLXMUGP-UHFFFAOYSA-N
XLogP3.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.99
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one with MolForge

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Related Compounds

3-(4-Chlorophenyl)sulfonyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 2094713
2-Phenylthio-1-[4-(2-thienylsulfonyl)piperazinyl]ethan-1-one
CID 2713014
1-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 4808770
1-[4-(3,4-Difluorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 8933943
1-[4-(2,5-Dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 24687442
1-[(4-Fluorophenyl)sulfonyl]-4-(thien-2-ylacetyl)piperazine
CID 4410795
1-[4-(Benzenesulfonyl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
CID 16310696
2-(2-Chloro-6-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2551192
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone
CID 8638777
1-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 16300004
1-(5-Chlorothiophen-2-yl)sulfonyl-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine
CID 16307952
3-(2-Chloro-6-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 72032372

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one (CID 26785201) is 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one is O=C(CCSc1ccccc1F)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one?
The InChIKey is JPGCQVPMLXMUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O3S3/c18-15-5-6-17(26-15)27(23,24)21-10-8-20(9-11-21)16(22)7-12-25-14-4-2-1-3-13(14)19/h1-6H,7-12H2.
What are the key properties of 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one?
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one has a molecular weight of 448.99 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 26785201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).