[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C24H27ClN4O3S2 — CID 16924143

IUPAC[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c2sc(N3CCN(C(=O)C4CCCN4S(=O)(=O)c4ccc(Cl)cc4)CC3)nc12
InChIInChI=1S/C24H27ClN4O3S2/c1-16-5-6-17(2)22-21(16)26-24(33-22)28-14-12-27(13-15-28)23(30)20-4-3-11-29(20)34(31,32)19-9-7-18(25)8-10-19/h5-10,20H,3-4,11-15H2,1-2H3
InChIKeyMMBSLZQLMRKOMU-UHFFFAOYSA-N
MW519.09 g/mol
LogP4.07
Rot. Bonds4

About [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 16924143) 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-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID16924143
Molecular FormulaC24H27ClN4O3S2
Molecular Weight519.09 g/mol
Exact Mass518.12
IUPAC Name[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c2sc(N3CCN(C(=O)C4CCCN4S(=O)(=O)c4ccc(Cl)cc4)CC3)nc12
InChIInChI=1S/C24H27ClN4O3S2/c1-16-5-6-17(2)22-21(16)26-24(33-22)28-14-12-27(13-15-28)23(30)20-4-3-11-29(20)34(31,32)19-9-7-18(25)8-10-19/h5-10,20H,3-4,11-15H2,1-2H3
InChIKeyMMBSLZQLMRKOMU-UHFFFAOYSA-N
XLogP4.07
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.09
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 41398010
[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-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16924152
[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-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16861832
ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 41024904
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone
CID 16803680
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 41398017
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 24618166
1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16828089
[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16874813
1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone
CID 41116653

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 16924143) is [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is Cc1ccc(C)c2sc(N3CCN(C(=O)C4CCCN4S(=O)(=O)c4ccc(Cl)cc4)CC3)nc12.
What is the InChIKey of [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is MMBSLZQLMRKOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3S2/c1-16-5-6-17(2)22-21(16)26-24(33-22)28-14-12-27(13-15-28)23(30)20-4-3-11-29(20)34(31,32)19-9-7-18(25)8-10-19/h5-10,20H,3-4,11-15H2,1-2H3.
What are the key properties of [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 519.09 g/mol, XLogP of 4.07, 4 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-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 16924143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).