(1R,9R)-11-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H21F3N2O3S — CID 9424500

IUPAC(1R,9R)-11-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2cccc(C(F)(F)F)c2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C24H21F3N2O3S/c25-24(26,27)19-6-4-5-17(12-19)21-9-10-22-18-11-16(14-29(22)23(21)30)13-28(15-18)33(31,32)20-7-2-1-3-8-20/h1-10,12,16,18H,11,13-15H2/t16-,18+/m0/s1
InChIKeyWXXRZPVSXMZEIX-FUHWJXTLSA-N
MW474.50 g/mol
LogP4.34
Rot. Bonds3

About (1R,9R)-11-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 9424500) has the molecular formula C24H21F3N2O3S and a molecular weight of 474.50 g/mol. Its IUPAC name is (1R,9R)-11-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID9424500
Molecular FormulaC24H21F3N2O3S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Name(1R,9R)-11-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2cccc(C(F)(F)F)c2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C24H21F3N2O3S/c25-24(26,27)19-6-4-5-17(12-19)21-9-10-22-18-11-16(14-29(22)23(21)30)13-28(15-18)33(31,32)20-7-2-1-3-8-20/h1-10,12,16,18H,11,13-15H2/t16-,18+/m0/s1
InChIKeyWXXRZPVSXMZEIX-FUHWJXTLSA-N
XLogP4.34
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 9424500) is (1R,9R)-11-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2cccc(C(F)(F)F)c2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (1R,9R)-11-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is WXXRZPVSXMZEIX-FUHWJXTLSA-N. The full InChI is InChI=1S/C24H21F3N2O3S/c25-24(26,27)19-6-4-5-17(12-19)21-9-10-22-18-11-16(14-29(22)23(21)30)13-28(15-18)33(31,32)20-7-2-1-3-8-20/h1-10,12,16,18H,11,13-15H2/t16-,18+/m0/s1.
What are the key properties of (1R,9R)-11-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 474.50 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 9424500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).