3-fluoro-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide

C24H21F2N3O4S — CID 11867278

IUPAC3-fluoro-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
SMILESO=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccc(F)c3)c(=O)n1C2
InChIInChI=1S/C24H21F2N3O4S/c25-18-6-4-16(5-7-18)23(30)28-12-15-10-17(14-28)22-9-8-21(24(31)29(22)13-15)27-34(32,33)20-3-1-2-19(26)11-20/h1-9,11,15,17,27H,10,12-14H2/t15-,17+/m0/s1
InChIKeyCFGWPPQBRRZHLW-DOTOQJQBSA-N
MW485.51 g/mol
LogP3.19
Rot. Bonds4

About 3-fluoro-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide

3-fluoro-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide (PubChem CID 11867278) has the molecular formula C24H21F2N3O4S and a molecular weight of 485.51 g/mol. Its IUPAC name is 3-fluoro-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
PubChem CID11867278
Molecular FormulaC24H21F2N3O4S
Molecular Weight485.51 g/mol
Exact Mass485.12
IUPAC Name3-fluoro-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
SMILESO=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccc(F)c3)c(=O)n1C2
InChIInChI=1S/C24H21F2N3O4S/c25-18-6-4-16(5-7-18)23(30)28-12-15-10-17(14-28)22-9-8-21(24(31)29(22)13-15)27-34(32,33)20-3-1-2-19(26)11-20/h1-9,11,15,17,27H,10,12-14H2/t15-,17+/m0/s1
InChIKeyCFGWPPQBRRZHLW-DOTOQJQBSA-N
XLogP3.19
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide (CID 11867278) is 3-fluoro-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide is O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccc(F)c3)c(=O)n1C2.
What is the InChIKey of 3-fluoro-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide?
The InChIKey is CFGWPPQBRRZHLW-DOTOQJQBSA-N. The full InChI is InChI=1S/C24H21F2N3O4S/c25-18-6-4-16(5-7-18)23(30)28-12-15-10-17(14-28)22-9-8-21(24(31)29(22)13-15)27-34(32,33)20-3-1-2-19(26)11-20/h1-9,11,15,17,27H,10,12-14H2/t15-,17+/m0/s1.
What are the key properties of 3-fluoro-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide?
3-fluoro-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide has a molecular weight of 485.51 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide is sourced from PubChem (CID 11867278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).