[1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol

C21H31N3O3S — CID 45250713

IUPAC[1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol
SMILESCC(C)Cn1c(CN2CCCCC2CO)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H31N3O3S/c1-17(2)13-24-20(14-23-11-7-6-10-19(23)15-25)12-22-21(24)28(26,27)16-18-8-4-3-5-9-18/h3-5,8-9,12,17,19,25H,6-7,10-11,13-16H2,1-2H3
InChIKeyVLZCQMSMDKRFRX-UHFFFAOYSA-N
MW405.56 g/mol
LogP2.86
Rot. Bonds8

About [1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol

[1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol (PubChem CID 45250713) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is [1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol
PubChem CID45250713
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name[1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol
SMILESCC(C)Cn1c(CN2CCCCC2CO)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H31N3O3S/c1-17(2)13-24-20(14-23-11-7-6-10-19(23)15-25)12-22-21(24)28(26,27)16-18-8-4-3-5-9-18/h3-5,8-9,12,17,19,25H,6-7,10-11,13-16H2,1-2H3
InChIKeyVLZCQMSMDKRFRX-UHFFFAOYSA-N
XLogP2.86
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,5S)-6-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane
CID 25274645
1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-methoxypiperidine
CID 42454774
2-ethyl-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine
CID 45169313
(2R)-3-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl-methylamino]propane-1,2-diol
CID 42529111
[1-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol
CID 45221955
N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine
CID 42288875
N-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-methyl-N-propan-2-ylbutanamide
CID 93146950
5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methylpropyl)-2-methylsulfonylimidazole
CID 25285275
(3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 29213485
benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate
CID 106484533
[(2R)-1-(pyridin-2-ylmethyl)piperidin-2-yl]methanol
CID 94336697
N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine
CID 29026509

Frequently Asked Questions

What is the IUPAC name of [1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol?
The IUPAC name of [1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol (CID 45250713) is [1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol.
What is the SMILES notation for [1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol?
The canonical SMILES for [1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol is CC(C)Cn1c(CN2CCCCC2CO)cnc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of [1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol?
The InChIKey is VLZCQMSMDKRFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-17(2)13-24-20(14-23-11-7-6-10-19(23)15-25)12-22-21(24)28(26,27)16-18-8-4-3-5-9-18/h3-5,8-9,12,17,19,25H,6-7,10-11,13-16H2,1-2H3.
What are the key properties of [1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol?
[1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol has a molecular weight of 405.56 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol is sourced from PubChem (CID 45250713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).