tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide

C24H30FN3O6S — CID 144873076

IUPACtert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2.CNC(=O)C1CC1
InChIInChI=1S/C19H21FN2O5S.C5H9NO/c1-19(2,3)27-18(23)21-14-6-9-17-16(12-14)22(10-11-26-17)28(24,25)15-7-4-13(20)5-8-15;1-6-5(7)4-2-3-4/h4-9,12H,10-11H2,1-3H3,(H,21,23);4H,2-3H2,1H3,(H,6,7)
InChIKeyNGBRBIZPRXGBLJ-UHFFFAOYSA-N
MW507.58 g/mol
LogP3.90
Rot. Bonds4

About tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide

tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide (PubChem CID 144873076) has the molecular formula C24H30FN3O6S and a molecular weight of 507.58 g/mol. Its IUPAC name is tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide.

Molecular Properties

Compound Nametert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide
PubChem CID144873076
Molecular FormulaC24H30FN3O6S
Molecular Weight507.58 g/mol
Exact Mass507.18
IUPAC Nametert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2.CNC(=O)C1CC1
InChIInChI=1S/C19H21FN2O5S.C5H9NO/c1-19(2,3)27-18(23)21-14-6-9-17-16(12-14)22(10-11-26-17)28(24,25)15-7-4-13(20)5-8-15;1-6-5(7)4-2-3-4/h4-9,12H,10-11H2,1-3H3,(H,21,23);4H,2-3H2,1H3,(H,6,7)
InChIKeyNGBRBIZPRXGBLJ-UHFFFAOYSA-N
XLogP3.90
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide;molecular hydrogen;hydroiodide
CID 144872817
tert-butyl N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144873090
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
2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144872818
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
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
tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane
CID 144873483
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
(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
(1,1,1-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 tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide?
The IUPAC name of tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide (CID 144873076) is tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide.
What is the SMILES notation for tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide?
The canonical SMILES for tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide is CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2.CNC(=O)C1CC1.
What is the InChIKey of tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide?
The InChIKey is NGBRBIZPRXGBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5S.C5H9NO/c1-19(2,3)27-18(23)21-14-6-9-17-16(12-14)22(10-11-26-17)28(24,25)15-7-4-13(20)5-8-15;1-6-5(7)4-2-3-4/h4-9,12H,10-11H2,1-3H3,(H,21,23);4H,2-3H2,1H3,(H,6,7).
What are the key properties of tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide?
tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide has a molecular weight of 507.58 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide is sourced from PubChem (CID 144873076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).