1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone

C19H17Cl2N3O3S2 — CID 41115377

IUPAC1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
SMILESO=C(CS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C19H17Cl2N3O3S2/c20-13-1-4-15(5-2-13)29(26,27)12-18(25)23-7-9-24(10-8-23)19-22-16-6-3-14(21)11-17(16)28-19/h1-6,11H,7-10,12H2
InChIKeyPXYBGMORTWAYQY-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.73
Rot. Bonds4

About 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone

1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone (PubChem CID 41115377) has the molecular formula C19H17Cl2N3O3S2 and a molecular weight of 470.40 g/mol. Its IUPAC name is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone.

Molecular Properties

Compound Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
PubChem CID41115377
Molecular FormulaC19H17Cl2N3O3S2
Molecular Weight470.40 g/mol
Exact Mass469.01
IUPAC Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
SMILESO=C(CS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C19H17Cl2N3O3S2/c20-13-1-4-15(5-2-13)29(26,27)12-18(25)23-7-9-24(10-8-23)19-22-16-6-3-14(21)11-17(16)28-19/h1-6,11H,7-10,12H2
InChIKeyPXYBGMORTWAYQY-UHFFFAOYSA-N
XLogP3.73
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.73
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]-3-(4-chlorophenyl)sulfonylpropan-1-one
CID 27370389
2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115802
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one
CID 41274586
2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115912
2-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 26843241
2-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]acetate
CID 6975716
2-(4-chlorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 25320478
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-cyclohexylethanone
CID 43982264
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylethanone
CID 16849457
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126493
4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41115270
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7539109

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone?
The IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone (CID 41115377) is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone.
What is the SMILES notation for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone?
The canonical SMILES for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone is O=C(CS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone?
The InChIKey is PXYBGMORTWAYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3S2/c20-13-1-4-15(5-2-13)29(26,27)12-18(25)23-7-9-24(10-8-23)19-22-16-6-3-14(21)11-17(16)28-19/h1-6,11H,7-10,12H2.
What are the key properties of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone?
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone has a molecular weight of 470.40 g/mol, XLogP of 3.73, 4 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]-2-(4-chlorophenyl)sulfonylethanone is sourced from PubChem (CID 41115377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).