2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

C19H24ClN3O3S — CID 110659703

IUPAC2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)c(C)[nH]1
InChIInChI=1S/C19H24ClN3O3S/c1-13-4-5-16(11-18(13)20)27(25,26)23-8-6-22(7-9-23)12-19(24)17-10-14(2)21-15(17)3/h4-5,10-11,21H,6-9,12H2,1-3H3
InChIKeyRQTJGDJXTCSKSP-UHFFFAOYSA-N
MW409.94 g/mol
LogP2.78
Rot. Bonds5

About 2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (PubChem CID 110659703) has the molecular formula C19H24ClN3O3S and a molecular weight of 409.94 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
PubChem CID110659703
Molecular FormulaC19H24ClN3O3S
Molecular Weight409.94 g/mol
Exact Mass409.12
IUPAC Name2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)c(C)[nH]1
InChIInChI=1S/C19H24ClN3O3S/c1-13-4-5-16(11-18(13)20)27(25,26)23-8-6-22(7-9-23)12-19(24)17-10-14(2)21-15(17)3/h4-5,10-11,21H,6-9,12H2,1-3H3
InChIKeyRQTJGDJXTCSKSP-UHFFFAOYSA-N
XLogP2.78
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 43816576
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 86917022
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110659793
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110659156
1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110366633
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659005
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693026
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
CID 63296935
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 60712935
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 37405634
2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110659782
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659286

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (CID 110659703) is 2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)c(C)[nH]1.
What is the InChIKey of 2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is RQTJGDJXTCSKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3S/c1-13-4-5-16(11-18(13)20)27(25,26)23-8-6-22(7-9-23)12-19(24)17-10-14(2)21-15(17)3/h4-5,10-11,21H,6-9,12H2,1-3H3.
What are the key properties of 2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 409.94 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 110659703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).