2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

C20H20ClN3O3S2 — CID 41115912

IUPAC2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCc1cccc2sc(N3CCN(C(=O)CS(=O)(=O)c4ccc(Cl)cc4)CC3)nc12
InChIInChI=1S/C20H20ClN3O3S2/c1-14-3-2-4-17-19(14)22-20(28-17)24-11-9-23(10-12-24)18(25)13-29(26,27)16-7-5-15(21)6-8-16/h2-8H,9-13H2,1H3
InChIKeyOWSPLYMUFQYRIO-UHFFFAOYSA-N
MW449.99 g/mol
LogP3.38
Rot. Bonds4

About 2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 41115912) has the molecular formula C20H20ClN3O3S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID41115912
Molecular FormulaC20H20ClN3O3S2
Molecular Weight449.99 g/mol
Exact Mass449.06
IUPAC Name2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCc1cccc2sc(N3CCN(C(=O)CS(=O)(=O)c4ccc(Cl)cc4)CC3)nc12
InChIInChI=1S/C20H20ClN3O3S2/c1-14-3-2-4-17-19(14)22-20(28-17)24-11-9-23(10-12-24)18(25)13-29(26,27)16-7-5-15(21)6-8-16/h2-8H,9-13H2,1H3
InChIKeyOWSPLYMUFQYRIO-UHFFFAOYSA-N
XLogP3.38
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 41115377
1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone
CID 41116653
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one
CID 16804023
2-(2,4-dichlorophenoxy)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115847
2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115802
1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126497
2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982084
3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 26843264
2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 7539254
2-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121041269
(2-chloro-6-fluorophenyl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982384
4-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]benzenesulfonamide
CID 171999825

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (CID 41115912) is 2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is Cc1cccc2sc(N3CCN(C(=O)CS(=O)(=O)c4ccc(Cl)cc4)CC3)nc12.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is OWSPLYMUFQYRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S2/c1-14-3-2-4-17-19(14)22-20(28-17)24-11-9-23(10-12-24)18(25)13-29(26,27)16-7-5-15(21)6-8-16/h2-8H,9-13H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 449.99 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 41115912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).