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

C24H22FN3O4S — CID 7051456

IUPACN-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide
SMILESO=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccc(F)c3)c(=O)n1C2
InChIInChI=1S/C24H22FN3O4S/c25-19-7-4-8-20(12-19)33(31,32)26-21-9-10-22-18-11-16(14-28(22)24(21)30)13-27(15-18)23(29)17-5-2-1-3-6-17/h1-10,12,16,18,26H,11,13-15H2/t16-,18+/m0/s1
InChIKeyREAZHTDYAKGFFB-FUHWJXTLSA-N
MW467.52 g/mol
LogP3.05
Rot. Bonds4

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

N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide (PubChem CID 7051456) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide
PubChem CID7051456
Molecular FormulaC24H22FN3O4S
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC NameN-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide
SMILESO=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccc(F)c3)c(=O)n1C2
InChIInChI=1S/C24H22FN3O4S/c25-19-7-4-8-20(12-19)33(31,32)26-21-9-10-22-18-11-16(14-28(22)24(21)30)13-27(15-18)23(29)17-5-2-1-3-6-17/h1-10,12,16,18,26H,11,13-15H2/t16-,18+/m0/s1
InChIKeyREAZHTDYAKGFFB-FUHWJXTLSA-N
XLogP3.05
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide (CID 7051456) is N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide is O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccc(F)c3)c(=O)n1C2.
What is the InChIKey of N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide?
The InChIKey is REAZHTDYAKGFFB-FUHWJXTLSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c25-19-7-4-8-20(12-19)33(31,32)26-21-9-10-22-18-11-16(14-28(22)24(21)30)13-27(15-18)23(29)17-5-2-1-3-6-17/h1-10,12,16,18,26H,11,13-15H2/t16-,18+/m0/s1.
What are the key properties of N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide?
N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide has a molecular weight of 467.52 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 7051456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).