(1S,5R,8S)-11-(4-nitrophenyl)sulfonyl-4-oxa-11-azatricyclo[6.2.1.01,5]undec-9-en-6-one

C15H14N2O6S — CID 138966159

IUPAC(1S,5R,8S)-11-(4-nitrophenyl)sulfonyl-4-oxa-11-azatricyclo[6.2.1.01,5]undec-9-en-6-one
SMILESO=C1C[C@H]2C=C[C@]3(CCO[C@@H]13)N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O6S/c18-13-9-11-5-6-15(7-8-23-14(13)15)16(11)24(21,22)12-3-1-10(2-4-12)17(19)20/h1-6,11,14H,7-9H2/t11-,14+,15-/m1/s1
InChIKeyBWEQEMLSGIHTIG-BYCMXARLSA-N
MW350.35 g/mol
LogP1.02
Rot. Bonds3

About (1S,5R,8S)-11-(4-nitrophenyl)sulfonyl-4-oxa-11-azatricyclo[6.2.1.01,5]undec-9-en-6-one

(1S,5R,8S)-11-(4-nitrophenyl)sulfonyl-4-oxa-11-azatricyclo[6.2.1.01,5]undec-9-en-6-one (PubChem CID 138966159) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is (1S,5R,8S)-11-(4-nitrophenyl)sulfonyl-4-oxa-11-azatricyclo[6.2.1.01,5]undec-9-en-6-one.

Molecular Properties

Compound Name(1S,5R,8S)-11-(4-nitrophenyl)sulfonyl-4-oxa-11-azatricyclo[6.2.1.01,5]undec-9-en-6-one
PubChem CID138966159
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name(1S,5R,8S)-11-(4-nitrophenyl)sulfonyl-4-oxa-11-azatricyclo[6.2.1.01,5]undec-9-en-6-one
SMILESO=C1C[C@H]2C=C[C@]3(CCO[C@@H]13)N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O6S/c18-13-9-11-5-6-15(7-8-23-14(13)15)16(11)24(21,22)12-3-1-10(2-4-12)17(19)20/h1-6,11,14H,7-9H2/t11-,14+,15-/m1/s1
InChIKeyBWEQEMLSGIHTIG-BYCMXARLSA-N
XLogP1.02
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,5R,8S)-11-(4-nitrophenyl)sulfonyl-4-oxa-11-azatricyclo[6.2.1.01,5]undec-9-en-6-one 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,8S)-11-(4-nitrophenyl)sulfonyl-4-oxa-11-azatricyclo[6.2.1.01,5]undec-9-en-6-one?
The IUPAC name of (1S,5R,8S)-11-(4-nitrophenyl)sulfonyl-4-oxa-11-azatricyclo[6.2.1.01,5]undec-9-en-6-one (CID 138966159) is (1S,5R,8S)-11-(4-nitrophenyl)sulfonyl-4-oxa-11-azatricyclo[6.2.1.01,5]undec-9-en-6-one.
What is the SMILES notation for (1S,5R,8S)-11-(4-nitrophenyl)sulfonyl-4-oxa-11-azatricyclo[6.2.1.01,5]undec-9-en-6-one?
The canonical SMILES for (1S,5R,8S)-11-(4-nitrophenyl)sulfonyl-4-oxa-11-azatricyclo[6.2.1.01,5]undec-9-en-6-one is O=C1C[C@H]2C=C[C@]3(CCO[C@@H]13)N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S,5R,8S)-11-(4-nitrophenyl)sulfonyl-4-oxa-11-azatricyclo[6.2.1.01,5]undec-9-en-6-one?
The InChIKey is BWEQEMLSGIHTIG-BYCMXARLSA-N. The full InChI is InChI=1S/C15H14N2O6S/c18-13-9-11-5-6-15(7-8-23-14(13)15)16(11)24(21,22)12-3-1-10(2-4-12)17(19)20/h1-6,11,14H,7-9H2/t11-,14+,15-/m1/s1.
What are the key properties of (1S,5R,8S)-11-(4-nitrophenyl)sulfonyl-4-oxa-11-azatricyclo[6.2.1.01,5]undec-9-en-6-one?
(1S,5R,8S)-11-(4-nitrophenyl)sulfonyl-4-oxa-11-azatricyclo[6.2.1.01,5]undec-9-en-6-one has a molecular weight of 350.35 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8S)-11-(4-nitrophenyl)sulfonyl-4-oxa-11-azatricyclo[6.2.1.01,5]undec-9-en-6-one is sourced from PubChem (CID 138966159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).