2-[(1S,5S,6R,7R)-6-[(ethylsulfonylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-N-(2-methylpropyl)acetamide

C17H31N3O4S — CID 155509120

IUPAC2-[(1S,5S,6R,7R)-6-[(ethylsulfonylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-N-(2-methylpropyl)acetamide
SMILESCCS(=O)(=O)NC[C@H]1[C@H]2CN(CC(=O)NCC(C)C)C[C@]23CC[C@H]1O3
InChIInChI=1S/C17H31N3O4S/c1-4-25(22,23)19-8-13-14-9-20(10-16(21)18-7-12(2)3)11-17(14)6-5-15(13)24-17/h12-15,19H,4-11H2,1-3H3,(H,18,21)/t13-,14+,15+,17+/m0/s1
InChIKeyNGLQWRVGWRKFDT-KLZNWCGWSA-N
MW373.52 g/mol
LogP0.18
Rot. Bonds8

About 2-[(1S,5S,6R,7R)-6-[(ethylsulfonylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-N-(2-methylpropyl)acetamide

2-[(1S,5S,6R,7R)-6-[(ethylsulfonylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-N-(2-methylpropyl)acetamide (PubChem CID 155509120) has the molecular formula C17H31N3O4S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-[(1S,5S,6R,7R)-6-[(ethylsulfonylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(1S,5S,6R,7R)-6-[(ethylsulfonylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-N-(2-methylpropyl)acetamide
PubChem CID155509120
Molecular FormulaC17H31N3O4S
Molecular Weight373.52 g/mol
Exact Mass373.20
IUPAC Name2-[(1S,5S,6R,7R)-6-[(ethylsulfonylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-N-(2-methylpropyl)acetamide
SMILESCCS(=O)(=O)NC[C@H]1[C@H]2CN(CC(=O)NCC(C)C)C[C@]23CC[C@H]1O3
InChIInChI=1S/C17H31N3O4S/c1-4-25(22,23)19-8-13-14-9-20(10-16(21)18-7-12(2)3)11-17(14)6-5-15(13)24-17/h12-15,19H,4-11H2,1-3H3,(H,18,21)/t13-,14+,15+,17+/m0/s1
InChIKeyNGLQWRVGWRKFDT-KLZNWCGWSA-N
XLogP0.18
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,5S,6R,7R)-6-[(ethylsulfonylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-N-(2-methylpropyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S,6R,7R)-6-[(ethylsulfonylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[(1S,5S,6R,7R)-6-[(ethylsulfonylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-N-(2-methylpropyl)acetamide (CID 155509120) is 2-[(1S,5S,6R,7R)-6-[(ethylsulfonylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(1S,5S,6R,7R)-6-[(ethylsulfonylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(1S,5S,6R,7R)-6-[(ethylsulfonylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-N-(2-methylpropyl)acetamide is CCS(=O)(=O)NC[C@H]1[C@H]2CN(CC(=O)NCC(C)C)C[C@]23CC[C@H]1O3.
What is the InChIKey of 2-[(1S,5S,6R,7R)-6-[(ethylsulfonylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is NGLQWRVGWRKFDT-KLZNWCGWSA-N. The full InChI is InChI=1S/C17H31N3O4S/c1-4-25(22,23)19-8-13-14-9-20(10-16(21)18-7-12(2)3)11-17(14)6-5-15(13)24-17/h12-15,19H,4-11H2,1-3H3,(H,18,21)/t13-,14+,15+,17+/m0/s1.
What are the key properties of 2-[(1S,5S,6R,7R)-6-[(ethylsulfonylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-N-(2-methylpropyl)acetamide?
2-[(1S,5S,6R,7R)-6-[(ethylsulfonylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 373.52 g/mol, XLogP of 0.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S,6R,7R)-6-[(ethylsulfonylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 155509120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).