(1S,5R,6S)-3-(benzenesulfonyl)-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C17H22N2O4S — CID 155540272

IUPAC(1S,5R,6S)-3-(benzenesulfonyl)-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(NC1CCC1)[C@H]1C[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]1O2
InChIInChI=1S/C17H22N2O4S/c20-17(18-12-5-4-6-12)15-9-13-10-19(11-16(15)23-13)24(21,22)14-7-2-1-3-8-14/h1-3,7-8,12-13,15-16H,4-6,9-11H2,(H,18,20)/t13-,15-,16-/m0/s1
InChIKeyXBMLDGOHYKZVGV-BPUTZDHNSA-N
MW350.44 g/mol
LogP1.13
Rot. Bonds4

About (1S,5R,6S)-3-(benzenesulfonyl)-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5R,6S)-3-(benzenesulfonyl)-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 155540272) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is (1S,5R,6S)-3-(benzenesulfonyl)-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-3-(benzenesulfonyl)-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID155540272
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name(1S,5R,6S)-3-(benzenesulfonyl)-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(NC1CCC1)[C@H]1C[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]1O2
InChIInChI=1S/C17H22N2O4S/c20-17(18-12-5-4-6-12)15-9-13-10-19(11-16(15)23-13)24(21,22)14-7-2-1-3-8-14/h1-3,7-8,12-13,15-16H,4-6,9-11H2,(H,18,20)/t13-,15-,16-/m0/s1
InChIKeyXBMLDGOHYKZVGV-BPUTZDHNSA-N
XLogP1.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R,6S)-3-(benzenesulfonyl)-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-(benzenesulfonyl)-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6S)-3-(benzenesulfonyl)-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 155540272) is (1S,5R,6S)-3-(benzenesulfonyl)-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6S)-3-(benzenesulfonyl)-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6S)-3-(benzenesulfonyl)-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is O=C(NC1CCC1)[C@H]1C[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]1O2.
What is the InChIKey of (1S,5R,6S)-3-(benzenesulfonyl)-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is XBMLDGOHYKZVGV-BPUTZDHNSA-N. The full InChI is InChI=1S/C17H22N2O4S/c20-17(18-12-5-4-6-12)15-9-13-10-19(11-16(15)23-13)24(21,22)14-7-2-1-3-8-14/h1-3,7-8,12-13,15-16H,4-6,9-11H2,(H,18,20)/t13-,15-,16-/m0/s1.
What are the key properties of (1S,5R,6S)-3-(benzenesulfonyl)-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6S)-3-(benzenesulfonyl)-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 350.44 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-3-(benzenesulfonyl)-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 155540272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).