2-oxo-2-[(1R,9S)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid

C20H18F3N3O6S — CID 11867160

About 2-oxo-2-[(1R,9S)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid

2-oxo-2-[(1R,9S)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid (PubChem CID 11867160) has the molecular formula C20H18F3N3O6S and a molecular weight of 485.44 g/mol. Its IUPAC name is 2-oxo-2-[(1R,9S)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid.

Molecular Properties

• Compound Name: 2-oxo-2-[(1R,9S)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
• PubChem CID: 11867160
• Molecular Formula: C20H18F3N3O6S
• Molecular Weight: 485.44 g/mol
• Exact Mass: 485.09
• IUPAC Name: 2-oxo-2-[(1R,9S)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
• SMILES: O=C(O)C(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)n1C2
• InChI: InChI=1S/C20H18F3N3O6S/c21-20(22,23)13-2-1-3-14(7-13)33(31,32)24-15-4-5-16-12-6-11(9-26(16)17(15)27)8-25(10-12)18(28)19(29)30/h1-5,7,11-12,24H,6,8-10H2,(H,29,30)/t11-,12+/m0/s1
• InChIKey: QTLRLKFLNJVWQO-NWDGAFQWSA-N
• XLogP: 1.70
• TPSA: 125.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.44
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[(1R,9S)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid?

The IUPAC name of 2-oxo-2-[(1R,9S)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid (CID 11867160) is 2-oxo-2-[(1R,9S)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid.

What is the SMILES notation for 2-oxo-2-[(1R,9S)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid?

The canonical SMILES for 2-oxo-2-[(1R,9S)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid is O=C(O)C(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)n1C2.

What is the InChIKey of 2-oxo-2-[(1R,9S)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid?

The InChIKey is QTLRLKFLNJVWQO-NWDGAFQWSA-N. The full InChI is InChI=1S/C20H18F3N3O6S/c21-20(22,23)13-2-1-3-14(7-13)33(31,32)24-15-4-5-16-12-6-11(9-26(16)17(15)27)8-25(10-12)18(28)19(29)30/h1-5,7,11-12,24H,6,8-10H2,(H,29,30)/t11-,12+/m0/s1.

What are the key properties of 2-oxo-2-[(1R,9S)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid?

2-oxo-2-[(1R,9S)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid has a molecular weight of 485.44 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-2-[(1R,9S)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid is sourced from PubChem (CID 11867160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).