4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-fluorobenzenesulfonamide

C15H13FN2O4S — CID 101113187

IUPAC4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c(F)c1
InChIInChI=1S/C15H13FN2O4S/c16-10-6-9(23(17,21)22)3-4-11(10)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,12-13H,5H2,(H2,17,21,22)/t7-,8+,12-,13+
InChIKeyZYFSWZRKVCSYBN-OZVVPTBGSA-N
MW336.34 g/mol
LogP0.78
Rot. Bonds2

About 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-fluorobenzenesulfonamide

4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-fluorobenzenesulfonamide (PubChem CID 101113187) has the molecular formula C15H13FN2O4S and a molecular weight of 336.34 g/mol. Its IUPAC name is 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-fluorobenzenesulfonamide
PubChem CID101113187
Molecular FormulaC15H13FN2O4S
Molecular Weight336.34 g/mol
Exact Mass336.06
IUPAC Name4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c(F)c1
InChIInChI=1S/C15H13FN2O4S/c16-10-6-9(23(17,21)22)3-4-11(10)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,12-13H,5H2,(H2,17,21,22)/t7-,8+,12-,13+
InChIKeyZYFSWZRKVCSYBN-OZVVPTBGSA-N
XLogP0.78
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-fluorobenzenesulfonamide (CID 101113187) is 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-fluorobenzenesulfonamide is NS(=O)(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c(F)c1.
What is the InChIKey of 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-fluorobenzenesulfonamide?
The InChIKey is ZYFSWZRKVCSYBN-OZVVPTBGSA-N. The full InChI is InChI=1S/C15H13FN2O4S/c16-10-6-9(23(17,21)22)3-4-11(10)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,12-13H,5H2,(H2,17,21,22)/t7-,8+,12-,13+.
What are the key properties of 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-fluorobenzenesulfonamide?
4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-fluorobenzenesulfonamide has a molecular weight of 336.34 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 101113187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).