N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine

C23H35N3O3S — CID 45178965

IUPACN-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine
SMILESCC(C)Cn1c(CN(C)CCC2CCCCO2)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C23H35N3O3S/c1-19(2)16-26-21(17-25(3)13-12-22-11-7-8-14-29-22)15-24-23(26)30(27,28)18-20-9-5-4-6-10-20/h4-6,9-10,15,19,22H,7-8,11-14,16-18H2,1-3H3
InChIKeyRZPYUBXWJJCEBN-UHFFFAOYSA-N
MW433.62 g/mol
LogP3.90
Rot. Bonds10

About N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine

N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine (PubChem CID 45178965) has the molecular formula C23H35N3O3S and a molecular weight of 433.62 g/mol. Its IUPAC name is N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine
PubChem CID45178965
Molecular FormulaC23H35N3O3S
Molecular Weight433.62 g/mol
Exact Mass433.24
IUPAC NameN-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine
SMILESCC(C)Cn1c(CN(C)CCC2CCCCO2)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C23H35N3O3S/c1-19(2)16-26-21(17-25(3)13-12-22-11-7-8-14-29-22)15-24-23(26)30(27,28)18-20-9-5-4-6-10-20/h4-6,9-10,15,19,22H,7-8,11-14,16-18H2,1-3H3
InChIKeyRZPYUBXWJJCEBN-UHFFFAOYSA-N
XLogP3.90
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine?
The IUPAC name of N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine (CID 45178965) is N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine.
What is the SMILES notation for N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine?
The canonical SMILES for N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine is CC(C)Cn1c(CN(C)CCC2CCCCO2)cnc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine?
The InChIKey is RZPYUBXWJJCEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3S/c1-19(2)16-26-21(17-25(3)13-12-22-11-7-8-14-29-22)15-24-23(26)30(27,28)18-20-9-5-4-6-10-20/h4-6,9-10,15,19,22H,7-8,11-14,16-18H2,1-3H3.
What are the key properties of N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine?
N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine has a molecular weight of 433.62 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine is sourced from PubChem (CID 45178965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).