2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone

C22H28ClN3O3S — CID 110659156

IUPAC2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C4CC4)c3C)CC2)cc1Cl
InChIInChI=1S/C22H28ClN3O3S/c1-15-4-7-19(13-21(15)23)30(28,29)25-10-8-24(9-11-25)14-22(27)20-12-16(2)26(17(20)3)18-5-6-18/h4,7,12-13,18H,5-6,8-11,14H2,1-3H3
InChIKeyHCWMMMMHKJLVRC-UHFFFAOYSA-N
MW450.00 g/mol
LogP3.59
Rot. Bonds6

About 2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone

2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 110659156) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID110659156
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Name2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C4CC4)c3C)CC2)cc1Cl
InChIInChI=1S/C22H28ClN3O3S/c1-15-4-7-19(13-21(15)23)30(28,29)25-10-8-24(9-11-25)14-22(27)20-12-16(2)26(17(20)3)18-5-6-18/h4,7,12-13,18H,5-6,8-11,14H2,1-3H3
InChIKeyHCWMMMMHKJLVRC-UHFFFAOYSA-N
XLogP3.59
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659286
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659139
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659331
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8691143
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 43816576
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110659703
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659005
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 110659307
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693026
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone
CID 110659160
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 110659279
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110659793

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 110659156) is 2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C4CC4)c3C)CC2)cc1Cl.
What is the InChIKey of 2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is HCWMMMMHKJLVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-15-4-7-19(13-21(15)23)30(28,29)25-10-8-24(9-11-25)14-22(27)20-12-16(2)26(17(20)3)18-5-6-18/h4,7,12-13,18H,5-6,8-11,14H2,1-3H3.
What are the key properties of 2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 450.00 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110659156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).