ethyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate

C17H29N3O5S — CID 45181264

IUPACethyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate
SMILESCCCS(=O)(=O)c1ncc(CN(C)CC(=O)OCC)n1CC1CCCO1
InChIInChI=1S/C17H29N3O5S/c1-4-9-26(22,23)17-18-10-14(11-19(3)13-16(21)24-5-2)20(17)12-15-7-6-8-25-15/h10,15H,4-9,11-13H2,1-3H3
InChIKeyLHJNANBCAYTXBU-UHFFFAOYSA-N
MW387.50 g/mol
LogP1.24
Rot. Bonds10

About ethyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate

ethyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate (PubChem CID 45181264) has the molecular formula C17H29N3O5S and a molecular weight of 387.50 g/mol. Its IUPAC name is ethyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate
PubChem CID45181264
Molecular FormulaC17H29N3O5S
Molecular Weight387.50 g/mol
Exact Mass387.18
IUPAC Nameethyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate
SMILESCCCS(=O)(=O)c1ncc(CN(C)CC(=O)OCC)n1CC1CCCO1
InChIInChI=1S/C17H29N3O5S/c1-4-9-26(22,23)17-18-10-14(11-19(3)13-16(21)24-5-2)20(17)12-15-7-6-8-25-15/h10,15H,4-9,11-13H2,1-3H3
InChIKeyLHJNANBCAYTXBU-UHFFFAOYSA-N
XLogP1.24
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate?
The IUPAC name of ethyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate (CID 45181264) is ethyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate is CCCS(=O)(=O)c1ncc(CN(C)CC(=O)OCC)n1CC1CCCO1.
What is the InChIKey of ethyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate?
The InChIKey is LHJNANBCAYTXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O5S/c1-4-9-26(22,23)17-18-10-14(11-19(3)13-16(21)24-5-2)20(17)12-15-7-6-8-25-15/h10,15H,4-9,11-13H2,1-3H3.
What are the key properties of ethyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate?
ethyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate has a molecular weight of 387.50 g/mol, XLogP of 1.24, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate is sourced from PubChem (CID 45181264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).