4-methyl-2-oxo-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylamino]-4H-3,1-benzoxazine-8-carboxylic acid

C21H20F4N2O6S — CID 137386040

IUPAC4-methyl-2-oxo-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylamino]-4H-3,1-benzoxazine-8-carboxylic acid
SMILESCCCN1C(=O)OC(C)c2cc(NS(=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)cc(C(=O)O)c21
InChIInChI=1S/C21H20F4N2O6S/c1-4-5-27-19-12(10(3)33-21(27)30)6-11(7-13(19)20(28)29)26-34(31,32)8-14-17(24)15(22)9(2)16(23)18(14)25/h6-7,10,26H,4-5,8H2,1-3H3,(H,28,29)
InChIKeyQVJOERQZWUKJDJ-UHFFFAOYSA-N
MW504.46 g/mol
LogP4.62
Rot. Bonds7

About 4-methyl-2-oxo-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylamino]-4H-3,1-benzoxazine-8-carboxylic acid

4-methyl-2-oxo-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylamino]-4H-3,1-benzoxazine-8-carboxylic acid (PubChem CID 137386040) has the molecular formula C21H20F4N2O6S and a molecular weight of 504.46 g/mol. Its IUPAC name is 4-methyl-2-oxo-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylamino]-4H-3,1-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-oxo-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylamino]-4H-3,1-benzoxazine-8-carboxylic acid
PubChem CID137386040
Molecular FormulaC21H20F4N2O6S
Molecular Weight504.46 g/mol
Exact Mass504.10
IUPAC Name4-methyl-2-oxo-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylamino]-4H-3,1-benzoxazine-8-carboxylic acid
SMILESCCCN1C(=O)OC(C)c2cc(NS(=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)cc(C(=O)O)c21
InChIInChI=1S/C21H20F4N2O6S/c1-4-5-27-19-12(10(3)33-21(27)30)6-11(7-13(19)20(28)29)26-34(31,32)8-14-17(24)15(22)9(2)16(23)18(14)25/h6-7,10,26H,4-5,8H2,1-3H3,(H,28,29)
InChIKeyQVJOERQZWUKJDJ-UHFFFAOYSA-N
XLogP4.62
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-methyl-2-oxo-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylamino]-4H-3,1-benzoxazine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylamino]-4H-3,1-benzoxazine-8-carboxylic acid?
The IUPAC name of 4-methyl-2-oxo-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylamino]-4H-3,1-benzoxazine-8-carboxylic acid (CID 137386040) is 4-methyl-2-oxo-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylamino]-4H-3,1-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 4-methyl-2-oxo-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylamino]-4H-3,1-benzoxazine-8-carboxylic acid?
The canonical SMILES for 4-methyl-2-oxo-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylamino]-4H-3,1-benzoxazine-8-carboxylic acid is CCCN1C(=O)OC(C)c2cc(NS(=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)cc(C(=O)O)c21.
What is the InChIKey of 4-methyl-2-oxo-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylamino]-4H-3,1-benzoxazine-8-carboxylic acid?
The InChIKey is QVJOERQZWUKJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O6S/c1-4-5-27-19-12(10(3)33-21(27)30)6-11(7-13(19)20(28)29)26-34(31,32)8-14-17(24)15(22)9(2)16(23)18(14)25/h6-7,10,26H,4-5,8H2,1-3H3,(H,28,29).
What are the key properties of 4-methyl-2-oxo-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylamino]-4H-3,1-benzoxazine-8-carboxylic acid?
4-methyl-2-oxo-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylamino]-4H-3,1-benzoxazine-8-carboxylic acid has a molecular weight of 504.46 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxo-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylamino]-4H-3,1-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 137386040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).