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

C17H15Cl2N3O2S2 — CID 32678883

IUPAC2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
SMILESO=S(=O)(c1cccc(Cl)c1Cl)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H15Cl2N3O2S2/c18-12-4-3-7-15(16(12)19)26(23,24)22-10-8-21(9-11-22)17-20-13-5-1-2-6-14(13)25-17/h1-7H,8-11H2
InChIKeyJMRZXMXLXLAFLJ-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.11
Rot. Bonds3

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

2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole (PubChem CID 32678883) has the molecular formula C17H15Cl2N3O2S2 and a molecular weight of 428.37 g/mol. Its IUPAC name is 2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
PubChem CID32678883
Molecular FormulaC17H15Cl2N3O2S2
Molecular Weight428.37 g/mol
Exact Mass427.00
IUPAC Name2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
SMILESO=S(=O)(c1cccc(Cl)c1Cl)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H15Cl2N3O2S2/c18-12-4-3-7-15(16(12)19)26(23,24)22-10-8-21(9-11-22)17-20-13-5-1-2-6-14(13)25-17/h1-7H,8-11H2
InChIKeyJMRZXMXLXLAFLJ-UHFFFAOYSA-N
XLogP4.11
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 32678854
N-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 1455381
4-chloro-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 16937776
4-chloro-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole
CID 16937994
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 23741645
2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(2-methylphenyl)-1,3-thiazole;2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-phenyl-1,3-thiazole
CID 157152926
1-(2,3-dichlorophenyl)sulfonyl-4-(2,6-dimethylphenyl)piperazine
CID 6736955
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]naphthalene-1-sulfonamide
CID 121108399
6-chloro-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121083465
5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 171996888
2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 32679603
2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole (CID 32678883) is 2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole is O=S(=O)(c1cccc(Cl)c1Cl)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
The InChIKey is JMRZXMXLXLAFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2S2/c18-12-4-3-7-15(16(12)19)26(23,24)22-10-8-21(9-11-22)17-20-13-5-1-2-6-14(13)25-17/h1-7H,8-11H2.
What are the key properties of 2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole has a molecular weight of 428.37 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 32678883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).