4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide

C21H16F2N2O4S — CID 141486309

IUPAC4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2)c1ccc(F)cc1
InChIInChI=1S/C21H16F2N2O4S/c22-15-3-1-14(2-4-15)21(26)24-17-7-10-20-19(13-17)25(11-12-29-20)30(27,28)18-8-5-16(23)6-9-18/h1-10,13H,11-12H2,(H,24,26)
InChIKeyADOFDOVSKYOGCP-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.80
Rot. Bonds4

About 4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide

4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide (PubChem CID 141486309) has the molecular formula C21H16F2N2O4S and a molecular weight of 430.43 g/mol. Its IUPAC name is 4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
PubChem CID141486309
Molecular FormulaC21H16F2N2O4S
Molecular Weight430.43 g/mol
Exact Mass430.08
IUPAC Name4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2)c1ccc(F)cc1
InChIInChI=1S/C21H16F2N2O4S/c22-15-3-1-14(2-4-15)21(26)24-17-7-10-20-19(13-17)25(11-12-29-20)30(27,28)18-8-5-16(23)6-9-18/h1-10,13H,11-12H2,(H,24,26)
InChIKeyADOFDOVSKYOGCP-UHFFFAOYSA-N
XLogP3.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dichloro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 90085874
2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144872818
1-[4-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]ethanone
CID 110639412
(1-methylcyclobutyl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144873028
tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylacetamide
CID 144873063
1,1,1,3,3,3-hexafluoropropan-2-yl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylacetamide
CID 144872867
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 23800625
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-benzodioxole-5-carboxamide
CID 27549201
tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide
CID 144873076
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-4-methylbenzamide
CID 18565156
N-(4-fluorophenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 1157332
1-fluoro-N-methylcyclopropane-1-carboxamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144873146

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide?
The IUPAC name of 4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide (CID 141486309) is 4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide is O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide?
The InChIKey is ADOFDOVSKYOGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O4S/c22-15-3-1-14(2-4-15)21(26)24-17-7-10-20-19(13-17)25(11-12-29-20)30(27,28)18-8-5-16(23)6-9-18/h1-10,13H,11-12H2,(H,24,26).
What are the key properties of 4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide?
4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide has a molecular weight of 430.43 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide is sourced from PubChem (CID 141486309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).