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

C23H31N3O3S — CID 110659139

IUPAC1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C4CC4)c3C)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-4-19-5-9-21(10-6-19)30(28,29)25-13-11-24(12-14-25)16-23(27)22-15-17(2)26(18(22)3)20-7-8-20/h5-6,9-10,15,20H,4,7-8,11-14,16H2,1-3H3
InChIKeyMTUJTNLRHRQDLV-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.19
Rot. Bonds7

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

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 110659139) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID110659139
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C4CC4)c3C)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-4-19-5-9-21(10-6-19)30(28,29)25-13-11-24(12-14-25)16-23(27)22-15-17(2)26(18(22)3)20-7-8-20/h5-6,9-10,15,20H,4,7-8,11-14,16H2,1-3H3
InChIKeyMTUJTNLRHRQDLV-UHFFFAOYSA-N
XLogP3.19
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110659156
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659286
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-[(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
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 110659307
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 26575757
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylphenyl)ethanone
CID 110366401
1-[4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-phenylethanone
CID 110659082
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693026
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8688221
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8691143

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 110659139) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethanone is CCc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C4CC4)c3C)CC2)cc1.
What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is MTUJTNLRHRQDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-4-19-5-9-21(10-6-19)30(28,29)25-13-11-24(12-14-25)16-23(27)22-15-17(2)26(18(22)3)20-7-8-20/h5-6,9-10,15,20H,4,7-8,11-14,16H2,1-3H3.
What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethanone?
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 429.59 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 110659139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).