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

C21H20F7N3O6S — CID 144872867

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylacetamide
SMILESCNC(C)=O.O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H13F7N2O5S.C3H7NO/c19-10-1-4-12(5-2-10)33(29,30)27-7-8-31-14-6-3-11(9-13(14)27)26-16(28)32-15(17(20,21)22)18(23,24)25;1-3(5)4-2/h1-6,9,15H,7-8H2,(H,26,28);1-2H3,(H,4,5)
InChIKeySJLAXGNFAWFXCE-UHFFFAOYSA-N
MW575.46 g/mol
LogP4.21
Rot. Bonds4

About 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

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 (PubChem CID 144872867) has the molecular formula C21H20F7N3O6S and a molecular weight of 575.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylacetamide
PubChem CID144872867
Molecular FormulaC21H20F7N3O6S
Molecular Weight575.46 g/mol
Exact Mass575.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylacetamide
SMILESCNC(C)=O.O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H13F7N2O5S.C3H7NO/c19-10-1-4-12(5-2-10)33(29,30)27-7-8-31-14-6-3-11(9-13(14)27)26-16(28)32-15(17(20,21)22)18(23,24)25;1-3(5)4-2/h1-6,9,15H,7-8H2,(H,26,28);1-2H3,(H,4,5)
InChIKeySJLAXGNFAWFXCE-UHFFFAOYSA-N
XLogP4.21
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.46
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylacetamide
CID 144873063
(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) N-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144873389
2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144872818
tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide
CID 144873076
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
(1-methylcyclobutyl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144873028
4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 141486309
1-amino-N-methylcyclopentane-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 144873040
2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide;molecular hydrogen;hydroiodide
CID 144872817
N-cyclohexylformamide;N-methylmethanamine;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144873627
tert-butyl N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144873090
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144872950

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(C)=O.O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is SJLAXGNFAWFXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F7N2O5S.C3H7NO/c19-10-1-4-12(5-2-10)33(29,30)27-7-8-31-14-6-3-11(9-13(14)27)26-16(28)32-15(17(20,21)22)18(23,24)25;1-3(5)4-2/h1-6,9,15H,7-8H2,(H,26,28);1-2H3,(H,4,5).
What are the key properties of 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?
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 has a molecular weight of 575.46 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144872867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).