1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one

C21H21ClFN3O3S2 — CID 41274586

IUPAC1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one
SMILESO=C(CCCS(=O)(=O)c1ccc(F)cc1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C21H21ClFN3O3S2/c22-15-3-8-18-19(14-15)30-21(24-18)26-11-9-25(10-12-26)20(27)2-1-13-31(28,29)17-6-4-16(23)5-7-17/h3-8,14H,1-2,9-13H2
InChIKeyQRNMASJMHRNPAJ-UHFFFAOYSA-N
MW482.00 g/mol
LogP3.99
Rot. Bonds6

About 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one

1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one (PubChem CID 41274586) has the molecular formula C21H21ClFN3O3S2 and a molecular weight of 482.00 g/mol. Its IUPAC name is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one.

Molecular Properties

Compound Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one
PubChem CID41274586
Molecular FormulaC21H21ClFN3O3S2
Molecular Weight482.00 g/mol
Exact Mass481.07
IUPAC Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one
SMILESO=C(CCCS(=O)(=O)c1ccc(F)cc1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C21H21ClFN3O3S2/c22-15-3-8-18-19(14-15)30-21(24-18)26-11-9-25(10-12-26)20(27)2-1-13-31(28,29)17-6-4-16(23)5-7-17/h3-8,14H,1-2,9-13H2
InChIKeyQRNMASJMHRNPAJ-UHFFFAOYSA-N
XLogP3.99
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one with MolForge

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Related Compounds

1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfonylpropan-1-one
CID 27370389
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 41115377
3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115492
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one
CID 16804023
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one
CID 41273628
1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one
CID 41273630
1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one
CID 41274595
3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 25320465
2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115802
2-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]acetate
CID 6975716
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108743193
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126493

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one?
The IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one (CID 41274586) is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one.
What is the SMILES notation for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one?
The canonical SMILES for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one is O=C(CCCS(=O)(=O)c1ccc(F)cc1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one?
The InChIKey is QRNMASJMHRNPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3S2/c22-15-3-8-18-19(14-15)30-21(24-18)26-11-9-25(10-12-26)20(27)2-1-13-31(28,29)17-6-4-16(23)5-7-17/h3-8,14H,1-2,9-13H2.
What are the key properties of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one?
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one has a molecular weight of 482.00 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one is sourced from PubChem (CID 41274586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).