2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C19H24ClN3O3S — CID 8693841

IUPAC2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c(C)n1C
InChIInChI=1S/C19H24ClN3O3S/c1-14-12-16(15(2)21(14)3)18(24)13-22-8-10-23(11-9-22)27(25,26)19-7-5-4-6-17(19)20/h4-7,12H,8-11,13H2,1-3H3
InChIKeyMXBWEHCGBIITAY-UHFFFAOYSA-N
MW409.94 g/mol
LogP2.48
Rot. Bonds5

About 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 8693841) has the molecular formula C19H24ClN3O3S and a molecular weight of 409.94 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID8693841
Molecular FormulaC19H24ClN3O3S
Molecular Weight409.94 g/mol
Exact Mass409.12
IUPAC Name2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c(C)n1C
InChIInChI=1S/C19H24ClN3O3S/c1-14-12-16(15(2)21(14)3)18(24)13-22-8-10-23(11-9-22)27(25,26)19-7-5-4-6-17(19)20/h4-7,12H,8-11,13H2,1-3H3
InChIKeyMXBWEHCGBIITAY-UHFFFAOYSA-N
XLogP2.48
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110658728
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693026
2-[4-(2-chlorophenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2464194
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 26575757
2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8692265
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 46563110
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110658667
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8693911
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8693852
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659005
1-(2-chlorophenyl)sulfonyl-4-pentylpiperazine
CID 45369123
phenyl 4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carboxylate
CID 110658683

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 8693841) is 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c(C)n1C.
What is the InChIKey of 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is MXBWEHCGBIITAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3S/c1-14-12-16(15(2)21(14)3)18(24)13-22-8-10-23(11-9-22)27(25,26)19-7-5-4-6-17(19)20/h4-7,12H,8-11,13H2,1-3H3.
What are the key properties of 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 409.94 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 8693841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).