5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyaniline

C17H19FN2O4S — CID 71493213

IUPAC5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyaniline
SMILESCOc1ccc(S(=O)(=O)N2CC(C)(C)Oc3ccc(F)cc32)cc1N
InChIInChI=1S/C17H19FN2O4S/c1-17(2)10-20(14-8-11(18)4-6-16(14)24-17)25(21,22)12-5-7-15(23-3)13(19)9-12/h4-9H,10,19H2,1-3H3
InChIKeyQBNIXOWYTRFJBM-UHFFFAOYSA-N
MW366.41 g/mol
LogP2.78
Rot. Bonds3

About 5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyaniline

5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyaniline (PubChem CID 71493213) has the molecular formula C17H19FN2O4S and a molecular weight of 366.41 g/mol. Its IUPAC name is 5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyaniline
PubChem CID71493213
Molecular FormulaC17H19FN2O4S
Molecular Weight366.41 g/mol
Exact Mass366.10
IUPAC Name5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyaniline
SMILESCOc1ccc(S(=O)(=O)N2CC(C)(C)Oc3ccc(F)cc32)cc1N
InChIInChI=1S/C17H19FN2O4S/c1-17(2)10-20(14-8-11(18)4-6-16(14)24-17)25(21,22)12-5-7-15(23-3)13(19)9-12/h4-9H,10,19H2,1-3H3
InChIKeyQBNIXOWYTRFJBM-UHFFFAOYSA-N
XLogP2.78
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyaniline?
The IUPAC name of 5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyaniline (CID 71493213) is 5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyaniline.
What is the SMILES notation for 5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyaniline?
The canonical SMILES for 5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyaniline is COc1ccc(S(=O)(=O)N2CC(C)(C)Oc3ccc(F)cc32)cc1N.
What is the InChIKey of 5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyaniline?
The InChIKey is QBNIXOWYTRFJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4S/c1-17(2)10-20(14-8-11(18)4-6-16(14)24-17)25(21,22)12-5-7-15(23-3)13(19)9-12/h4-9H,10,19H2,1-3H3.
What are the key properties of 5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyaniline?
5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyaniline has a molecular weight of 366.41 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyaniline is sourced from PubChem (CID 71493213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).