4-chloro-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole

C17H15ClFN3O2S2 — CID 16937776

IUPAC4-chloro-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(c2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C17H15ClFN3O2S2/c18-14-2-1-3-15-16(14)20-17(25-15)21-8-10-22(11-9-21)26(23,24)13-6-4-12(19)5-7-13/h1-7H,8-11H2
InChIKeyBUDXBRFZXBJSPZ-UHFFFAOYSA-N
MW411.91 g/mol
LogP3.60
Rot. Bonds3

About 4-chloro-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole

4-chloro-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole (PubChem CID 16937776) has the molecular formula C17H15ClFN3O2S2 and a molecular weight of 411.91 g/mol. Its IUPAC name is 4-chloro-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-chloro-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
PubChem CID16937776
Molecular FormulaC17H15ClFN3O2S2
Molecular Weight411.91 g/mol
Exact Mass411.03
IUPAC Name4-chloro-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(c2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C17H15ClFN3O2S2/c18-14-2-1-3-15-16(14)20-17(25-15)21-8-10-22(11-9-21)26(23,24)13-6-4-12(19)5-7-13/h1-7H,8-11H2
InChIKeyBUDXBRFZXBJSPZ-UHFFFAOYSA-N
XLogP3.60
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole
CID 16937994
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16937573
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843268
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[1,3]thiazolo[5,4-b]pyridine
CID 53084458
2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole
CID 16936927
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-1,3-thiazole
CID 133351883
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 7539494
N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride
CID 121041011
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16861814
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone
CID 43982501
6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 16937352
1-(3-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 1068546

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-chloro-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole (CID 16937776) is 4-chloro-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-chloro-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-chloro-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole is O=S(=O)(c1ccc(F)cc1)N1CCN(c2nc3c(Cl)cccc3s2)CC1.
What is the InChIKey of 4-chloro-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
The InChIKey is BUDXBRFZXBJSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2S2/c18-14-2-1-3-15-16(14)20-17(25-15)21-8-10-22(11-9-21)26(23,24)13-6-4-12(19)5-7-13/h1-7H,8-11H2.
What are the key properties of 4-chloro-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
4-chloro-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole has a molecular weight of 411.91 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 16937776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).