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

C23H32N3O3S+ — CID 8691143

IUPAC1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)c3cc(C)n(C4CC4)c3C)CC2)cc1C
InChIInChI=1S/C23H31N3O3S/c1-16-5-8-21(13-17(16)2)30(28,29)25-11-9-24(10-12-25)15-23(27)22-14-18(3)26(19(22)4)20-6-7-20/h5,8,13-14,20H,6-7,9-12,15H2,1-4H3/p+1
InChIKeyOYWVADNOPPEQQU-UHFFFAOYSA-O
MW430.59 g/mol
LogP1.83
Rot. Bonds6

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

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone (PubChem CID 8691143) has the molecular formula C23H32N3O3S+ and a molecular weight of 430.59 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
PubChem CID8691143
Molecular FormulaC23H32N3O3S+
Molecular Weight430.59 g/mol
Exact Mass430.22
IUPAC Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)c3cc(C)n(C4CC4)c3C)CC2)cc1C
InChIInChI=1S/C23H31N3O3S/c1-16-5-8-21(13-17(16)2)30(28,29)25-11-9-24(10-12-25)15-23(27)22-14-18(3)26(19(22)4)20-6-7-20/h5,8,13-14,20H,6-7,9-12,15H2,1-4H3/p+1
InChIKeyOYWVADNOPPEQQU-UHFFFAOYSA-O
XLogP1.83
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110659156
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659139
2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8692264
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8691099
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 8692492
N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656131
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8691035
1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium
CID 8691169
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659331
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8691477

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone (CID 8691143) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)c3cc(C)n(C4CC4)c3C)CC2)cc1C.
What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The InChIKey is OYWVADNOPPEQQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N3O3S/c1-16-5-8-21(13-17(16)2)30(28,29)25-11-9-24(10-12-25)15-23(27)22-14-18(3)26(19(22)4)20-6-7-20/h5,8,13-14,20H,6-7,9-12,15H2,1-4H3/p+1.
What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone has a molecular weight of 430.59 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone is sourced from PubChem (CID 8691143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).