1-(4-butylsulfonylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone

C17H29N3O3S — CID 110805029

IUPAC1-(4-butylsulfonylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCCCCS(=O)(=O)N1CCN(C(=O)Cc2cc(C)n(C)c2C)CC1
InChIInChI=1S/C17H29N3O3S/c1-5-6-11-24(22,23)20-9-7-19(8-10-20)17(21)13-16-12-14(2)18(4)15(16)3/h12H,5-11,13H2,1-4H3
InChIKeyQIYMBUCOXVKYNS-UHFFFAOYSA-N
MW355.50 g/mol
LogP1.46
Rot. Bonds6

About 1-(4-butylsulfonylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone

1-(4-butylsulfonylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 110805029) has the molecular formula C17H29N3O3S and a molecular weight of 355.50 g/mol. Its IUPAC name is 1-(4-butylsulfonylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-butylsulfonylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID110805029
Molecular FormulaC17H29N3O3S
Molecular Weight355.50 g/mol
Exact Mass355.19
IUPAC Name1-(4-butylsulfonylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCCCCS(=O)(=O)N1CCN(C(=O)Cc2cc(C)n(C)c2C)CC1
InChIInChI=1S/C17H29N3O3S/c1-5-6-11-24(22,23)20-9-7-19(8-10-20)17(21)13-16-12-14(2)18(4)15(16)3/h12H,5-11,13H2,1-4H3
InChIKeyQIYMBUCOXVKYNS-UHFFFAOYSA-N
XLogP1.46
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone
CID 110364897
1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 110805013
1-(4-butylsulfonylpiperazin-1-yl)propan-1-one
CID 110817146
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone
CID 110810321
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone
CID 110799532
N-propyl-4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813965
2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110806399
1-(4-propylsulfonylpiperazin-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 110804913
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110803926
2-thiophen-2-yl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110802602
1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110773664
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone
CID 110359182

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfonylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 1-(4-butylsulfonylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 110805029) is 1-(4-butylsulfonylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(4-butylsulfonylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-(4-butylsulfonylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone is CCCCS(=O)(=O)N1CCN(C(=O)Cc2cc(C)n(C)c2C)CC1.
What is the InChIKey of 1-(4-butylsulfonylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is QIYMBUCOXVKYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3S/c1-5-6-11-24(22,23)20-9-7-19(8-10-20)17(21)13-16-12-14(2)18(4)15(16)3/h12H,5-11,13H2,1-4H3.
What are the key properties of 1-(4-butylsulfonylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone?
1-(4-butylsulfonylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 355.50 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylsulfonylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110805029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).