1-butylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine

C16H29N3O2S — CID 90494355

IUPAC1-butylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine
SMILESCCCCS(=O)(=O)N1CCC(Cn2ccnc2C(C)C)CC1
InChIInChI=1S/C16H29N3O2S/c1-4-5-12-22(20,21)19-9-6-15(7-10-19)13-18-11-8-17-16(18)14(2)3/h8,11,14-15H,4-7,9-10,12-13H2,1-3H3
InChIKeyFWAWZDBJIJQBOO-UHFFFAOYSA-N
MW327.49 g/mol
LogP2.85
Rot. Bonds7

About 1-butylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine

1-butylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine (PubChem CID 90494355) has the molecular formula C16H29N3O2S and a molecular weight of 327.49 g/mol. Its IUPAC name is 1-butylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine.

Molecular Properties

Compound Name1-butylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine
PubChem CID90494355
Molecular FormulaC16H29N3O2S
Molecular Weight327.49 g/mol
Exact Mass327.20
IUPAC Name1-butylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine
SMILESCCCCS(=O)(=O)N1CCC(Cn2ccnc2C(C)C)CC1
InChIInChI=1S/C16H29N3O2S/c1-4-5-12-22(20,21)19-9-6-15(7-10-19)13-18-11-8-17-16(18)14(2)3/h8,11,14-15H,4-7,9-10,12-13H2,1-3H3
InChIKeyFWAWZDBJIJQBOO-UHFFFAOYSA-N
XLogP2.85
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclohexylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine
CID 90494392
1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one
CID 90492830
(1-methylsulfonylpiperidin-4-yl)-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 56724041
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine
CID 90494347
4-[(2-propan-2-ylimidazol-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 90494377
1-(3-ethylsulfonylpropyl)-2-propan-2-ylimidazole
CID 65097353
(4-piperidin-1-ylsulfonylphenyl)-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 90492906
3-cyclopentyl-1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 90492840
1-piperidin-1-yl-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 90494161
1-butyl-2-propan-2-ylimidazole
CID 11506521
1-[[1-(2,5-dimethylphenyl)sulfonylazetidin-3-yl]methyl]-2-propan-2-ylimidazole
CID 163351646
(3,5-dichlorophenyl)-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 90492826

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine?
The IUPAC name of 1-butylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine (CID 90494355) is 1-butylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine.
What is the SMILES notation for 1-butylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine?
The canonical SMILES for 1-butylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine is CCCCS(=O)(=O)N1CCC(Cn2ccnc2C(C)C)CC1.
What is the InChIKey of 1-butylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine?
The InChIKey is FWAWZDBJIJQBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2S/c1-4-5-12-22(20,21)19-9-6-15(7-10-19)13-18-11-8-17-16(18)14(2)3/h8,11,14-15H,4-7,9-10,12-13H2,1-3H3.
What are the key properties of 1-butylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine?
1-butylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine has a molecular weight of 327.49 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine is sourced from PubChem (CID 90494355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).