(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C19H17F5N2O5S — CID 144872950

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(F)c1)CCO2)C(F)(F)F
InChIInChI=1S/C19H17F5N2O5S/c1-18(2,19(22,23)24)31-17(27)25-11-3-6-16-15(9-11)26(7-8-30-16)32(28,29)12-4-5-13(20)14(21)10-12/h3-6,9-10H,7-8H2,1-2H3,(H,25,27)
InChIKeyKHDUBWDPDSERCY-UHFFFAOYSA-N
MW480.41 g/mol
LogP4.44
Rot. Bonds4

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 144872950) has the molecular formula C19H17F5N2O5S and a molecular weight of 480.41 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID144872950
Molecular FormulaC19H17F5N2O5S
Molecular Weight480.41 g/mol
Exact Mass480.08
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(F)c1)CCO2)C(F)(F)F
InChIInChI=1S/C19H17F5N2O5S/c1-18(2,19(22,23)24)31-17(27)25-11-3-6-16-15(9-11)26(7-8-30-16)32(28,29)12-4-5-13(20)14(21)10-12/h3-6,9-10H,7-8H2,1-2H3,(H,25,27)
InChIKeyKHDUBWDPDSERCY-UHFFFAOYSA-N
XLogP4.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-cyclopropylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123585117
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-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
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-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylacetamide
CID 144873063
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-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane
CID 144873483
(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
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3,4-difluorophenyl)sulfonyl-2-[[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181123
(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

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (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) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(F)c1)CCO2)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is KHDUBWDPDSERCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N2O5S/c1-18(2,19(22,23)24)31-17(27)25-11-3-6-16-15(9-11)26(7-8-30-16)32(28,29)12-4-5-13(20)14(21)10-12/h3-6,9-10H,7-8H2,1-2H3,(H,25,27).
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 480.41 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 144872950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).