N-(3-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

C15H13FN2O4S — CID 126458734

IUPACN-(3-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)OCC(=O)N3)cc1F
InChIInChI=1S/C15H13FN2O4S/c1-9-2-3-10(6-12(9)16)18-23(20,21)11-4-5-13-14(7-11)22-8-15(19)17-13/h2-7,18H,8H2,1H3,(H,17,19)
InChIKeyMSFHCRLPTJZQJD-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.27
Rot. Bonds3

About N-(3-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

N-(3-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 126458734) has the molecular formula C15H13FN2O4S and a molecular weight of 336.34 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID126458734
Molecular FormulaC15H13FN2O4S
Molecular Weight336.34 g/mol
Exact Mass336.06
IUPAC NameN-(3-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)OCC(=O)N3)cc1F
InChIInChI=1S/C15H13FN2O4S/c1-9-2-3-10(6-12(9)16)18-23(20,21)11-4-5-13-14(7-11)22-8-15(19)17-13/h2-7,18H,8H2,1H3,(H,17,19)
InChIKeyMSFHCRLPTJZQJD-UHFFFAOYSA-N
XLogP2.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (CID 126458734) is N-(3-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)OCC(=O)N3)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is MSFHCRLPTJZQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O4S/c1-9-2-3-10(6-12(9)16)18-23(20,21)11-4-5-13-14(7-11)22-8-15(19)17-13/h2-7,18H,8H2,1H3,(H,17,19).
What are the key properties of N-(3-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
N-(3-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 336.34 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 126458734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).