(3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C19H18ClN3O3S2 — CID 25320248

IUPAC(3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc2nc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)sc2c1
InChIInChI=1S/C19H18ClN3O3S2/c1-28(25,26)15-5-6-16-17(12-15)27-19(21-16)23-9-7-22(8-10-23)18(24)13-3-2-4-14(20)11-13/h2-6,11-12H,7-10H2,1H3
InChIKeyXCEOCKGAYNWGFZ-UHFFFAOYSA-N
MW435.96 g/mol
LogP3.32
Rot. Bonds3

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

(3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 25320248) has the molecular formula C19H18ClN3O3S2 and a molecular weight of 435.96 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID25320248
Molecular FormulaC19H18ClN3O3S2
Molecular Weight435.96 g/mol
Exact Mass435.05
IUPAC Name(3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc2nc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)sc2c1
InChIInChI=1S/C19H18ClN3O3S2/c1-28(25,26)15-5-6-16-17(12-15)27-19(21-16)23-9-7-22(8-10-23)18(24)13-3-2-4-14(20)11-13/h2-6,11-12H,7-10H2,1H3
InChIKeyXCEOCKGAYNWGFZ-UHFFFAOYSA-N
XLogP3.32
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320245
(2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18589713
(4-methylsulfanylphenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320514
4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41115270
[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 25320393
2-(4-chlorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 25320478
1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
CID 8702746
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7539079
[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 41115263
4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941444
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539068
(2,5-dimethoxyphenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16848869

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 25320248) is (3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)sc2c1.
What is the InChIKey of (3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is XCEOCKGAYNWGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S2/c1-28(25,26)15-5-6-16-17(12-15)27-19(21-16)23-9-7-22(8-10-23)18(24)13-3-2-4-14(20)11-13/h2-6,11-12H,7-10H2,1H3.
What are the key properties of (3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 435.96 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 25320248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).