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

C21H31N3O3S — CID 42454774

IUPAC1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-methoxypiperidine
SMILESCOC1CCN(Cc2cnc(S(=O)(=O)Cc3ccccc3)n2CC(C)C)CC1
InChIInChI=1S/C21H31N3O3S/c1-17(2)14-24-19(15-23-11-9-20(27-3)10-12-23)13-22-21(24)28(25,26)16-18-7-5-4-6-8-18/h4-8,13,17,20H,9-12,14-16H2,1-3H3
InChIKeyXOXKJFQRDQWVPE-UHFFFAOYSA-N
MW405.56 g/mol
LogP3.12
Rot. Bonds8

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

1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-methoxypiperidine (PubChem CID 42454774) 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]-4-methoxypiperidine.

Molecular Properties

Compound Name1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-methoxypiperidine
PubChem CID42454774
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-methoxypiperidine
SMILESCOC1CCN(Cc2cnc(S(=O)(=O)Cc3ccccc3)n2CC(C)C)CC1
InChIInChI=1S/C21H31N3O3S/c1-17(2)14-24-19(15-23-11-9-20(27-3)10-12-23)13-22-21(24)28(25,26)16-18-7-5-4-6-8-18/h4-8,13,17,20H,9-12,14-16H2,1-3H3
InChIKeyXOXKJFQRDQWVPE-UHFFFAOYSA-N
XLogP3.12
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-methoxypiperidine?
The IUPAC name of 1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-methoxypiperidine (CID 42454774) is 1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-methoxypiperidine.
What is the SMILES notation for 1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-methoxypiperidine?
The canonical SMILES for 1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-methoxypiperidine is COC1CCN(Cc2cnc(S(=O)(=O)Cc3ccccc3)n2CC(C)C)CC1.
What is the InChIKey of 1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-methoxypiperidine?
The InChIKey is XOXKJFQRDQWVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-17(2)14-24-19(15-23-11-9-20(27-3)10-12-23)13-22-21(24)28(25,26)16-18-7-5-4-6-8-18/h4-8,13,17,20H,9-12,14-16H2,1-3H3.
What are the key properties of 1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-methoxypiperidine?
1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-methoxypiperidine has a molecular weight of 405.56 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 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]-4-methoxypiperidine is sourced from PubChem (CID 42454774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).