N-(4-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C14H11FN2O4S — CID 16615770

IUPACN-(4-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2N1
InChIInChI=1S/C14H11FN2O4S/c15-9-1-3-10(4-2-9)17-22(19,20)11-5-6-13-12(7-11)16-14(18)8-21-13/h1-7,17H,8H2,(H,16,18)
InChIKeyUSRCXMXACPWYGS-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.96
Rot. Bonds3

About N-(4-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

N-(4-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 16615770) has the molecular formula C14H11FN2O4S and a molecular weight of 322.32 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID16615770
Molecular FormulaC14H11FN2O4S
Molecular Weight322.32 g/mol
Exact Mass322.04
IUPAC NameN-(4-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2N1
InChIInChI=1S/C14H11FN2O4S/c15-9-1-3-10(4-2-9)17-22(19,20)11-5-6-13-12(7-11)16-14(18)8-21-13/h1-7,17H,8H2,(H,16,18)
InChIKeyUSRCXMXACPWYGS-UHFFFAOYSA-N
XLogP1.96
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 4916033
3-oxo-N-(2-phenylethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 4916035
N,7-dimethyl-3-oxo-N-phenyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 5295635
4-(2,3-dihydro-4H-1,4-benzoxazin-4-ylsulfonyl)phenyl methyl ether
CID 1473035
6-(1-Piperidinylsulfonyl)-2H-1,4-benzoxazin-3(4H)-one
CID 4172058
6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one
CID 4916037
N-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 71455430
N-[5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 71457213
N-[5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 71459070
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-4-phenoxybutanamide
CID 3354639
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylphenoxy)acetamide
CID 3647605
[2-Oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2-fluorophenoxy)acetate
CID 3875813

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-(4-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 16615770) is N-(4-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-(4-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is O=C1COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2N1.
What is the InChIKey of N-(4-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is USRCXMXACPWYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4S/c15-9-1-3-10(4-2-9)17-22(19,20)11-5-6-13-12(7-11)16-14(18)8-21-13/h1-7,17H,8H2,(H,16,18).
What are the key properties of N-(4-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
N-(4-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 322.32 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 16615770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).