(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

C22H24F4N2O6S — CID 144873389

IUPAC(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
SMILESCOc1cc(S(=O)(=O)N2CCOc3ccc(NC(=O)OC(C(C)(C)C)C(F)(F)F)cc32)ccc1F
InChIInChI=1S/C22H24F4N2O6S/c1-21(2,3)19(22(24,25)26)34-20(29)27-13-5-8-17-16(11-13)28(9-10-33-17)35(30,31)14-6-7-15(23)18(12-14)32-4/h5-8,11-12,19H,9-10H2,1-4H3,(H,27,29)
InChIKeyILTGPNAQOFVRIX-UHFFFAOYSA-N
MW520.50 g/mol
LogP4.95
Rot. Bonds5

About (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

(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 (PubChem CID 144873389) has the molecular formula C22H24F4N2O6S and a molecular weight of 520.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144873389
Molecular FormulaC22H24F4N2O6S
Molecular Weight520.50 g/mol
Exact Mass520.13
IUPAC Name(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
SMILESCOc1cc(S(=O)(=O)N2CCOc3ccc(NC(=O)OC(C(C)(C)C)C(F)(F)F)cc32)ccc1F
InChIInChI=1S/C22H24F4N2O6S/c1-21(2,3)19(22(24,25)26)34-20(29)27-13-5-8-17-16(11-13)28(9-10-33-17)35(30,31)14-6-7-15(23)18(12-14)32-4/h5-8,11-12,19H,9-10H2,1-4H3,(H,27,29)
InChIKeyILTGPNAQOFVRIX-UHFFFAOYSA-N
XLogP4.95
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 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

3-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 122637971
[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] N-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(3-hydroxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144873211
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-(3,4-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
2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144872818
4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine
CID 145207689
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
(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
tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane
CID 144873483

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(S(=O)(=O)N2CCOc3ccc(NC(=O)OC(C(C)(C)C)C(F)(F)F)cc32)ccc1F.
What is the InChIKey of (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?
The InChIKey is ILTGPNAQOFVRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O6S/c1-21(2,3)19(22(24,25)26)34-20(29)27-13-5-8-17-16(11-13)28(9-10-33-17)35(30,31)14-6-7-15(23)18(12-14)32-4/h5-8,11-12,19H,9-10H2,1-4H3,(H,27,29).
What are the key properties of (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?
(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 has a molecular weight of 520.50 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144873389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).