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

C16H20N2O4S — CID 155510370

IUPAC(1S,5R,6S)-3-cyclopropylsulfonyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1C[C@H]2CN(S(=O)(=O)C3CC3)C[C@@H]1O2
InChIInChI=1S/C16H20N2O4S/c19-16(17-11-4-2-1-3-5-11)14-8-12-9-18(10-15(14)22-12)23(20,21)13-6-7-13/h1-5,12-15H,6-10H2,(H,17,19)/t12-,14-,15-/m0/s1
InChIKeyJDBWWUHLMURMJI-QEJZJMRPSA-N
MW336.41 g/mol
LogP1.21
Rot. Bonds4

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

(1S,5R,6S)-3-cyclopropylsulfonyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 155510370) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (1S,5R,6S)-3-cyclopropylsulfonyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-3-cyclopropylsulfonyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID155510370
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(1S,5R,6S)-3-cyclopropylsulfonyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1C[C@H]2CN(S(=O)(=O)C3CC3)C[C@@H]1O2
InChIInChI=1S/C16H20N2O4S/c19-16(17-11-4-2-1-3-5-11)14-8-12-9-18(10-15(14)22-12)23(20,21)13-6-7-13/h1-5,12-15H,6-10H2,(H,17,19)/t12-,14-,15-/m0/s1
InChIKeyJDBWWUHLMURMJI-QEJZJMRPSA-N
XLogP1.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-cyclopropylsulfonyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6S)-3-cyclopropylsulfonyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 155510370) is (1S,5R,6S)-3-cyclopropylsulfonyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6S)-3-cyclopropylsulfonyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6S)-3-cyclopropylsulfonyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is O=C(Nc1ccccc1)[C@H]1C[C@H]2CN(S(=O)(=O)C3CC3)C[C@@H]1O2.
What is the InChIKey of (1S,5R,6S)-3-cyclopropylsulfonyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is JDBWWUHLMURMJI-QEJZJMRPSA-N. The full InChI is InChI=1S/C16H20N2O4S/c19-16(17-11-4-2-1-3-5-11)14-8-12-9-18(10-15(14)22-12)23(20,21)13-6-7-13/h1-5,12-15H,6-10H2,(H,17,19)/t12-,14-,15-/m0/s1.
What are the key properties of (1S,5R,6S)-3-cyclopropylsulfonyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6S)-3-cyclopropylsulfonyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 336.41 g/mol, XLogP of 1.21, 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-cyclopropylsulfonyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 155510370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).