(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C16H21FN2O4S — CID 97404441

IUPAC(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@H]1O2
InChIInChI=1S/C16H21FN2O4S/c1-10(2)18-16(20)14-7-12-8-19(9-15(14)23-12)24(21,22)13-5-3-11(17)4-6-13/h3-6,10,12,14-15H,7-9H2,1-2H3,(H,18,20)/t12-,14+,15-/m1/s1
InChIKeyWBLTUYHQXRAETB-VHDGCEQUSA-N
MW356.42 g/mol
LogP1.13
Rot. Bonds4

About (1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 97404441) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is (1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID97404441
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@H]1O2
InChIInChI=1S/C16H21FN2O4S/c1-10(2)18-16(20)14-7-12-8-19(9-15(14)23-12)24(21,22)13-5-3-11(17)4-6-13/h3-6,10,12,14-15H,7-9H2,1-2H3,(H,18,20)/t12-,14+,15-/m1/s1
InChIKeyWBLTUYHQXRAETB-VHDGCEQUSA-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 ≤ 500356.42
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-N-propan-2-yl-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 (1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 97404441) is (1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CC(C)NC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@H]1O2.
What is the InChIKey of (1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is WBLTUYHQXRAETB-VHDGCEQUSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c1-10(2)18-16(20)14-7-12-8-19(9-15(14)23-12)24(21,22)13-5-3-11(17)4-6-13/h3-6,10,12,14-15H,7-9H2,1-2H3,(H,18,20)/t12-,14+,15-/m1/s1.
What are the key properties of (1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 356.42 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 (1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 97404441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).