N-[(1S,4R,5S)-4-hydroxy-8-oxo-6-thiabicyclo[3.2.1]octan-1-yl]benzamide

C14H15NO3S — CID 7308440

IUPACN-[(1S,4R,5S)-4-hydroxy-8-oxo-6-thiabicyclo[3.2.1]octan-1-yl]benzamide
SMILESO=C(N[C@]12CC[C@@H](O)[C@H](SC1)C2=O)c1ccccc1
InChIInChI=1S/C14H15NO3S/c16-10-6-7-14(8-19-11(10)12(14)17)15-13(18)9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2,(H,15,18)/t10-,11+,14-/m1/s1
InChIKeyCPHRIAXORVTNSQ-UHIISALHSA-N
MW277.34 g/mol
LogP0.99
Rot. Bonds2

About N-[(1S,4R,5S)-4-hydroxy-8-oxo-6-thiabicyclo[3.2.1]octan-1-yl]benzamide

N-[(1S,4R,5S)-4-hydroxy-8-oxo-6-thiabicyclo[3.2.1]octan-1-yl]benzamide (PubChem CID 7308440) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is N-[(1S,4R,5S)-4-hydroxy-8-oxo-6-thiabicyclo[3.2.1]octan-1-yl]benzamide.

Molecular Properties

Compound NameN-[(1S,4R,5S)-4-hydroxy-8-oxo-6-thiabicyclo[3.2.1]octan-1-yl]benzamide
PubChem CID7308440
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC NameN-[(1S,4R,5S)-4-hydroxy-8-oxo-6-thiabicyclo[3.2.1]octan-1-yl]benzamide
SMILESO=C(N[C@]12CC[C@@H](O)[C@H](SC1)C2=O)c1ccccc1
InChIInChI=1S/C14H15NO3S/c16-10-6-7-14(8-19-11(10)12(14)17)15-13(18)9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2,(H,15,18)/t10-,11+,14-/m1/s1
InChIKeyCPHRIAXORVTNSQ-UHIISALHSA-N
XLogP0.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S,4R,5S)-4-hydroxy-8-oxo-6-thiabicyclo[3.2.1]octan-1-yl]benzamide with MolForge

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Related Compounds

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CID 70387554
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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R,5S)-4-hydroxy-8-oxo-6-thiabicyclo[3.2.1]octan-1-yl]benzamide?
The IUPAC name of N-[(1S,4R,5S)-4-hydroxy-8-oxo-6-thiabicyclo[3.2.1]octan-1-yl]benzamide (CID 7308440) is N-[(1S,4R,5S)-4-hydroxy-8-oxo-6-thiabicyclo[3.2.1]octan-1-yl]benzamide.
What is the SMILES notation for N-[(1S,4R,5S)-4-hydroxy-8-oxo-6-thiabicyclo[3.2.1]octan-1-yl]benzamide?
The canonical SMILES for N-[(1S,4R,5S)-4-hydroxy-8-oxo-6-thiabicyclo[3.2.1]octan-1-yl]benzamide is O=C(N[C@]12CC[C@@H](O)[C@H](SC1)C2=O)c1ccccc1.
What is the InChIKey of N-[(1S,4R,5S)-4-hydroxy-8-oxo-6-thiabicyclo[3.2.1]octan-1-yl]benzamide?
The InChIKey is CPHRIAXORVTNSQ-UHIISALHSA-N. The full InChI is InChI=1S/C14H15NO3S/c16-10-6-7-14(8-19-11(10)12(14)17)15-13(18)9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2,(H,15,18)/t10-,11+,14-/m1/s1.
What are the key properties of N-[(1S,4R,5S)-4-hydroxy-8-oxo-6-thiabicyclo[3.2.1]octan-1-yl]benzamide?
N-[(1S,4R,5S)-4-hydroxy-8-oxo-6-thiabicyclo[3.2.1]octan-1-yl]benzamide has a molecular weight of 277.34 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4R,5S)-4-hydroxy-8-oxo-6-thiabicyclo[3.2.1]octan-1-yl]benzamide is sourced from PubChem (CID 7308440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).