6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid

C17H15FN2O4S — CID 150637759

IUPAC6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid
SMILESCC1(C)OC(S(=O)(=O)O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C17H15FN2O4S/c1-17(2)14-8-11(12-5-10(9-19)6-13(18)7-12)3-4-15(14)20-16(24-17)25(21,22)23/h3-8,16,20H,1-2H3,(H,21,22,23)
InChIKeyIZGFOPJGILGMRF-UHFFFAOYSA-N
MW362.38 g/mol
LogP3.21
Rot. Bonds2

About 6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid

6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid (PubChem CID 150637759) has the molecular formula C17H15FN2O4S and a molecular weight of 362.38 g/mol. Its IUPAC name is 6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid.

Molecular Properties

Compound Name6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid
PubChem CID150637759
Molecular FormulaC17H15FN2O4S
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC Name6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid
SMILESCC1(C)OC(S(=O)(=O)O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C17H15FN2O4S/c1-17(2)14-8-11(12-5-10(9-19)6-13(18)7-12)3-4-15(14)20-16(24-17)25(21,22)23/h3-8,16,20H,1-2H3,(H,21,22,23)
InChIKeyIZGFOPJGILGMRF-UHFFFAOYSA-N
XLogP3.21
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic 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 6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid?
The IUPAC name of 6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid (CID 150637759) is 6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid.
What is the SMILES notation for 6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid?
The canonical SMILES for 6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid is CC1(C)OC(S(=O)(=O)O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21.
What is the InChIKey of 6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid?
The InChIKey is IZGFOPJGILGMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4S/c1-17(2)14-8-11(12-5-10(9-19)6-13(18)7-12)3-4-15(14)20-16(24-17)25(21,22)23/h3-8,16,20H,1-2H3,(H,21,22,23).
What are the key properties of 6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid?
6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid has a molecular weight of 362.38 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid is sourced from PubChem (CID 150637759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).