[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzothiophen-2-yl)methanone

C20H18ClFN2O3S2 — CID 55996687

IUPAC[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)sc2ccc(F)cc12
InChIInChI=1S/C20H18ClFN2O3S2/c1-13-15-12-14(22)6-7-17(15)28-19(13)20(25)23-8-10-24(11-9-23)29(26,27)18-5-3-2-4-16(18)21/h2-7,12H,8-11H2,1H3
InChIKeyUWHQAZBTYUVSKU-UHFFFAOYSA-N
MW452.96 g/mol
LogP4.15
Rot. Bonds3

About [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzothiophen-2-yl)methanone

[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzothiophen-2-yl)methanone (PubChem CID 55996687) has the molecular formula C20H18ClFN2O3S2 and a molecular weight of 452.96 g/mol. Its IUPAC name is [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
PubChem CID55996687
Molecular FormulaC20H18ClFN2O3S2
Molecular Weight452.96 g/mol
Exact Mass452.04
IUPAC Name[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)sc2ccc(F)cc12
InChIInChI=1S/C20H18ClFN2O3S2/c1-13-15-12-14(22)6-7-17(15)28-19(13)20(25)23-8-10-24(11-9-23)29(26,27)18-5-3-2-4-16(18)21/h2-7,12H,8-11H2,1H3
InChIKeyUWHQAZBTYUVSKU-UHFFFAOYSA-N
XLogP4.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone
CID 9239681
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 24552291
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 9239713
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27163870
(3-chloro-1-benzothiophen-2-yl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27828128
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 26814306
(3R)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 94467335
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 27799663
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 30796082
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 41275096
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
CID 26757131
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone
CID 46472464

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzothiophen-2-yl)methanone (CID 55996687) is [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzothiophen-2-yl)methanone is Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)sc2ccc(F)cc12.
What is the InChIKey of [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzothiophen-2-yl)methanone?
The InChIKey is UWHQAZBTYUVSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3S2/c1-13-15-12-14(22)6-7-17(15)28-19(13)20(25)23-8-10-24(11-9-23)29(26,27)18-5-3-2-4-16(18)21/h2-7,12H,8-11H2,1H3.
What are the key properties of [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzothiophen-2-yl)methanone?
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzothiophen-2-yl)methanone has a molecular weight of 452.96 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 55996687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).