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

C22H27F3N2O5S — CID 144873483

IUPACtert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCO2
InChIInChI=1S/C20H21F3N2O5S.C2H6/c1-19(2,3)30-18(26)24-14-7-8-17-16(12-14)25(9-10-29-17)31(27,28)15-6-4-5-13(11-15)20(21,22)23;1-2/h4-8,11-12H,9-10H2,1-3H3,(H,24,26);1-2H3
InChIKeyCWLMMBBGPYPUMH-UHFFFAOYSA-N
MW488.53 g/mol
LogP5.67
Rot. Bonds3

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

tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane (PubChem CID 144873483) has the molecular formula C22H27F3N2O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane
PubChem CID144873483
Molecular FormulaC22H27F3N2O5S
Molecular Weight488.53 g/mol
Exact Mass488.16
IUPAC Nametert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCO2
InChIInChI=1S/C20H21F3N2O5S.C2H6/c1-19(2,3)30-18(26)24-14-7-8-17-16(12-14)25(9-10-29-17)31(27,28)15-6-4-5-13(11-15)20(21,22)23;1-2/h4-8,11-12H,9-10H2,1-3H3,(H,24,26);1-2H3
InChIKeyCWLMMBBGPYPUMH-UHFFFAOYSA-N
XLogP5.67
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144873090
tert-butyl N-[(2R)-2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 122633160
tert-butyl N-[(2R)-2-(methylsulfamoylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187266
(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-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylacetamide
CID 144873063
tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123156641
[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate
CID 118163821
tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide
CID 144873076
(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
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-[2-(cyclopentylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123909921
(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 tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane (CID 144873483) is tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane is CC.CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCO2.
What is the InChIKey of tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane?
The InChIKey is CWLMMBBGPYPUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5S.C2H6/c1-19(2,3)30-18(26)24-14-7-8-17-16(12-14)25(9-10-29-17)31(27,28)15-6-4-5-13(11-15)20(21,22)23;1-2/h4-8,11-12H,9-10H2,1-3H3,(H,24,26);1-2H3.
What are the key properties of tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane?
tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane has a molecular weight of 488.53 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane is sourced from PubChem (CID 144873483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).