1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide

C15H13FN2O4S — CID 110778103

IUPAC1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
SMILESO=C1COc2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2N1
InChIInChI=1S/C15H13FN2O4S/c16-11-3-1-10(2-4-11)9-23(20,21)18-12-5-6-14-13(7-12)17-15(19)8-22-14/h1-7,18H,8-9H2,(H,17,19)
InChIKeyPYZNGJSAKBTTSB-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.10
Rot. Bonds4

About 1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide

1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide (PubChem CID 110778103) has the molecular formula C15H13FN2O4S and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
PubChem CID110778103
Molecular FormulaC15H13FN2O4S
Molecular Weight336.34 g/mol
Exact Mass336.06
IUPAC Name1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
SMILESO=C1COc2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2N1
InChIInChI=1S/C15H13FN2O4S/c16-11-3-1-10(2-4-11)9-23(20,21)18-12-5-6-14-13(7-12)17-15(19)8-22-14/h1-7,18H,8-9H2,(H,17,19)
InChIKeyPYZNGJSAKBTTSB-UHFFFAOYSA-N
XLogP2.10
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-oxo-4H-1,4-benzoxazin-6-yl)butane-1-sulfonamide
CID 110778091
6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 43181500
1-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide
CID 40889258
6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one
CID 127033260
7-[(4-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24867130
4-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110738398
N-[(4-fluorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53013560
N-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide
CID 23408144
2-[(4-fluorophenyl)methoxy]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 51153524
6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one
CID 158102171
6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 114841432
N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide
CID 106333609

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide (CID 110778103) is 1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide is O=C1COc2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2N1.
What is the InChIKey of 1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide?
The InChIKey is PYZNGJSAKBTTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O4S/c16-11-3-1-10(2-4-11)9-23(20,21)18-12-5-6-14-13(7-12)17-15(19)8-22-14/h1-7,18H,8-9H2,(H,17,19).
What are the key properties of 1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide?
1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide has a molecular weight of 336.34 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide is sourced from PubChem (CID 110778103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).