[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C23H25ClN4O3S3 — CID 16924152

IUPAC[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCSc1cccc2sc(N3CCN(C(=O)C4CCCN4S(=O)(=O)c4ccc(Cl)cc4)CC3)nc12
InChIInChI=1S/C23H25ClN4O3S3/c1-32-19-5-2-6-20-21(19)25-23(33-20)27-14-12-26(13-15-27)22(29)18-4-3-11-28(18)34(30,31)17-9-7-16(24)8-10-17/h2,5-10,18H,3-4,11-15H2,1H3
InChIKeyGLOGQZKEMWVJEJ-UHFFFAOYSA-N
MW537.13 g/mol
LogP4.17
Rot. Bonds5

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

[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 16924152) has the molecular formula C23H25ClN4O3S3 and a molecular weight of 537.13 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID16924152
Molecular FormulaC23H25ClN4O3S3
Molecular Weight537.13 g/mol
Exact Mass536.08
IUPAC Name[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCSc1cccc2sc(N3CCN(C(=O)C4CCCN4S(=O)(=O)c4ccc(Cl)cc4)CC3)nc12
InChIInChI=1S/C23H25ClN4O3S3/c1-32-19-5-2-6-20-21(19)25-23(33-20)27-14-12-26(13-15-27)22(29)18-4-3-11-28(18)34(30,31)17-9-7-16(24)8-10-17/h2,5-10,18H,3-4,11-15H2,1H3
InChIKeyGLOGQZKEMWVJEJ-UHFFFAOYSA-N
XLogP4.17
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.13
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16924135
[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16924143
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone
CID 16923932
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16861814
[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981629
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone
CID 16803680
2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1,3-benzothiazole
CID 121081796
[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16923913
(4-ethylsulfonylphenyl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319559
1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827796
(5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8702580
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16861832

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 16924152) is [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CSc1cccc2sc(N3CCN(C(=O)C4CCCN4S(=O)(=O)c4ccc(Cl)cc4)CC3)nc12.
What is the InChIKey of [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is GLOGQZKEMWVJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S3/c1-32-19-5-2-6-20-21(19)25-23(33-20)27-14-12-26(13-15-27)22(29)18-4-3-11-28(18)34(30,31)17-9-7-16(24)8-10-17/h2,5-10,18H,3-4,11-15H2,1H3.
What are the key properties of [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 537.13 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 16924152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).