N-[4-(4-fluorophenyl)-3-oxo-2-phenyl-1,4-benzoxazin-7-yl]methanesulfonamide

C21H17FN2O4S — CID 24744175

IUPACN-[4-(4-fluorophenyl)-3-oxo-2-phenyl-1,4-benzoxazin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)OC(c1ccccc1)C(=O)N2c1ccc(F)cc1
InChIInChI=1S/C21H17FN2O4S/c1-29(26,27)23-16-9-12-18-19(13-16)28-20(14-5-3-2-4-6-14)21(25)24(18)17-10-7-15(22)8-11-17/h2-13,20,23H,1H3
InChIKeyROEPZBMDDYZAQO-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.00
Rot. Bonds4

About N-[4-(4-fluorophenyl)-3-oxo-2-phenyl-1,4-benzoxazin-7-yl]methanesulfonamide

N-[4-(4-fluorophenyl)-3-oxo-2-phenyl-1,4-benzoxazin-7-yl]methanesulfonamide (PubChem CID 24744175) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-3-oxo-2-phenyl-1,4-benzoxazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-3-oxo-2-phenyl-1,4-benzoxazin-7-yl]methanesulfonamide
PubChem CID24744175
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC NameN-[4-(4-fluorophenyl)-3-oxo-2-phenyl-1,4-benzoxazin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)OC(c1ccccc1)C(=O)N2c1ccc(F)cc1
InChIInChI=1S/C21H17FN2O4S/c1-29(26,27)23-16-9-12-18-19(13-16)28-20(14-5-3-2-4-6-14)21(25)24(18)17-10-7-15(22)8-11-17/h2-13,20,23H,1H3
InChIKeyROEPZBMDDYZAQO-UHFFFAOYSA-N
XLogP4.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-3-oxo-2-phenyl-1,4-benzoxazin-7-yl]methanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-3-oxo-2-phenyl-1,4-benzoxazin-7-yl]methanesulfonamide (CID 24744175) is N-[4-(4-fluorophenyl)-3-oxo-2-phenyl-1,4-benzoxazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-3-oxo-2-phenyl-1,4-benzoxazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-3-oxo-2-phenyl-1,4-benzoxazin-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)OC(c1ccccc1)C(=O)N2c1ccc(F)cc1.
What is the InChIKey of N-[4-(4-fluorophenyl)-3-oxo-2-phenyl-1,4-benzoxazin-7-yl]methanesulfonamide?
The InChIKey is ROEPZBMDDYZAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-29(26,27)23-16-9-12-18-19(13-16)28-20(14-5-3-2-4-6-14)21(25)24(18)17-10-7-15(22)8-11-17/h2-13,20,23H,1H3.
What are the key properties of N-[4-(4-fluorophenyl)-3-oxo-2-phenyl-1,4-benzoxazin-7-yl]methanesulfonamide?
N-[4-(4-fluorophenyl)-3-oxo-2-phenyl-1,4-benzoxazin-7-yl]methanesulfonamide has a molecular weight of 412.44 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-3-oxo-2-phenyl-1,4-benzoxazin-7-yl]methanesulfonamide is sourced from PubChem (CID 24744175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).