N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-1,1,1-trifluoromethanesulfonamide

C19H15F3N2O7S — CID 86716924

IUPACN-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H15F3N2O7S/c1-9(2)10-6-7-11-14(8-10)31-18(26)12-4-3-5-13(24(27)28)15(12)16(25)17(11,18)23-32(29,30)19(20,21)22/h3-9,23,26H,1-2H3
InChIKeyCXERYZYPTMHROV-UHFFFAOYSA-N
MW472.40 g/mol
LogP2.79
Rot. Bonds4

About N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-1,1,1-trifluoromethanesulfonamide

N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 86716924) has the molecular formula C19H15F3N2O7S and a molecular weight of 472.40 g/mol. Its IUPAC name is N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-1,1,1-trifluoromethanesulfonamide
PubChem CID86716924
Molecular FormulaC19H15F3N2O7S
Molecular Weight472.40 g/mol
Exact Mass472.06
IUPAC NameN-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H15F3N2O7S/c1-9(2)10-6-7-11-14(8-10)31-18(26)12-4-3-5-13(24(27)28)15(12)16(25)17(11,18)23-32(29,30)19(20,21)22/h3-9,23,26H,1-2H3
InChIKeyCXERYZYPTMHROV-UHFFFAOYSA-N
XLogP2.79
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-1,1,1-trifluoromethanesulfonamide (CID 86716924) is N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-1,1,1-trifluoromethanesulfonamide is CC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is CXERYZYPTMHROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O7S/c1-9(2)10-6-7-11-14(8-10)31-18(26)12-4-3-5-13(24(27)28)15(12)16(25)17(11,18)23-32(29,30)19(20,21)22/h3-9,23,26H,1-2H3.
What are the key properties of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-1,1,1-trifluoromethanesulfonamide?
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 472.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 86716924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).