(1-fluoro-2-methylpropan-2-yl) N-[4-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C21H25F2N3O5S — CID 144873314

IUPAC(1-fluoro-2-methylpropan-2-yl) N-[4-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(C)(CF)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccnc(C(C)(C)F)c1)CCO2
InChIInChI=1S/C21H25F2N3O5S/c1-20(2,13-22)31-19(27)25-14-5-6-17-16(11-14)26(9-10-30-17)32(28,29)15-7-8-24-18(12-15)21(3,4)23/h5-8,11-12H,9-10,13H2,1-4H3,(H,25,27)
InChIKeyHURZPSIGHBSFPK-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.17
Rot. Bonds6

About (1-fluoro-2-methylpropan-2-yl) N-[4-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1-fluoro-2-methylpropan-2-yl) N-[4-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 144873314) has the molecular formula C21H25F2N3O5S and a molecular weight of 469.51 g/mol. Its IUPAC name is (1-fluoro-2-methylpropan-2-yl) N-[4-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(1-fluoro-2-methylpropan-2-yl) N-[4-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID144873314
Molecular FormulaC21H25F2N3O5S
Molecular Weight469.51 g/mol
Exact Mass469.15
IUPAC Name(1-fluoro-2-methylpropan-2-yl) N-[4-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(C)(CF)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccnc(C(C)(C)F)c1)CCO2
InChIInChI=1S/C21H25F2N3O5S/c1-20(2,13-22)31-19(27)25-14-5-6-17-16(11-14)26(9-10-30-17)32(28,29)15-7-8-24-18(12-15)21(3,4)23/h5-8,11-12H,9-10,13H2,1-4H3,(H,25,27)
InChIKeyHURZPSIGHBSFPK-UHFFFAOYSA-N
XLogP4.17
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1-fluoro-2-methylpropan-2-yl) N-[4-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane
CID 144873483
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
methanamine;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144873639
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-cyclopropylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123585117
tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethyl propanoate
CID 144873396
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
CID 144872818
(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
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
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

Frequently Asked Questions

What is the IUPAC name of (1-fluoro-2-methylpropan-2-yl) N-[4-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (1-fluoro-2-methylpropan-2-yl) N-[4-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 144873314) is (1-fluoro-2-methylpropan-2-yl) N-[4-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for (1-fluoro-2-methylpropan-2-yl) N-[4-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (1-fluoro-2-methylpropan-2-yl) N-[4-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(CF)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccnc(C(C)(C)F)c1)CCO2.
What is the InChIKey of (1-fluoro-2-methylpropan-2-yl) N-[4-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is HURZPSIGHBSFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O5S/c1-20(2,13-22)31-19(27)25-14-5-6-17-16(11-14)26(9-10-30-17)32(28,29)15-7-8-24-18(12-15)21(3,4)23/h5-8,11-12H,9-10,13H2,1-4H3,(H,25,27).
What are the key properties of (1-fluoro-2-methylpropan-2-yl) N-[4-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1-fluoro-2-methylpropan-2-yl) N-[4-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 469.51 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluoro-2-methylpropan-2-yl) N-[4-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 144873314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).