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

C24H27ClN4O3S2 — CID 16924135

IUPAC[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCc1cccc2sc(N3CCN(C(=O)C4CCCN4S(=O)(=O)c4ccc(Cl)cc4)CC3)nc12
InChIInChI=1S/C24H27ClN4O3S2/c1-2-17-5-3-7-21-22(17)26-24(33-21)28-15-13-27(14-16-28)23(30)20-6-4-12-29(20)34(31,32)19-10-8-18(25)9-11-19/h3,5,7-11,20H,2,4,6,12-16H2,1H3
InChIKeyIHIASINNWKGJPV-UHFFFAOYSA-N
MW519.09 g/mol
LogP4.01
Rot. Bonds5

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

[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 16924135) has the molecular formula C24H27ClN4O3S2 and a molecular weight of 519.09 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID16924135
Molecular FormulaC24H27ClN4O3S2
Molecular Weight519.09 g/mol
Exact Mass518.12
IUPAC Name[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCc1cccc2sc(N3CCN(C(=O)C4CCCN4S(=O)(=O)c4ccc(Cl)cc4)CC3)nc12
InChIInChI=1S/C24H27ClN4O3S2/c1-2-17-5-3-7-21-22(17)26-24(33-21)28-15-13-27(14-16-28)23(30)20-6-4-12-29(20)34(31,32)19-10-8-18(25)9-11-19/h3,5,7-11,20H,2,4,6,12-16H2,1H3
InChIKeyIHIASINNWKGJPV-UHFFFAOYSA-N
XLogP4.01
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.09
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16924152
[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16924143
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 43981812
[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
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone
CID 16803680
ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 41024904
[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981629
N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827690
4-(4-chlorophenyl)sulfanyl-1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 41272490
2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115912
[1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166603541

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 16924135) is [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCc1cccc2sc(N3CCN(C(=O)C4CCCN4S(=O)(=O)c4ccc(Cl)cc4)CC3)nc12.
What is the InChIKey of [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is IHIASINNWKGJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3S2/c1-2-17-5-3-7-21-22(17)26-24(33-21)28-15-13-27(14-16-28)23(30)20-6-4-12-29(20)34(31,32)19-10-8-18(25)9-11-19/h3,5,7-11,20H,2,4,6,12-16H2,1H3.
What are the key properties of [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 519.09 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 16924135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).