(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methoxycyclobutanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C26H29F4N3O7S — CID 118180668

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methoxycyclobutanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCOC1CC(C(=O)NC[C@H]2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)C1
InChIInChI=1S/C26H29F4N3O7S/c1-25(2,26(28,29)30)40-24(35)32-17-6-9-22-21(12-17)33(41(36,37)20-7-4-16(27)5-8-20)14-19(39-22)13-31-23(34)15-10-18(11-15)38-3/h4-9,12,15,18-19H,10-11,13-14H2,1-3H3,(H,31,34)(H,32,35)/t15?,18?,19-/m0/s1
InChIKeyJXCOFHATLMVZSY-PPSBMQLTSA-N
MW603.59 g/mol
LogP4.21
Rot. Bonds8

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methoxycyclobutanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methoxycyclobutanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180668) has the molecular formula C26H29F4N3O7S and a molecular weight of 603.59 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methoxycyclobutanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methoxycyclobutanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118180668
Molecular FormulaC26H29F4N3O7S
Molecular Weight603.59 g/mol
Exact Mass603.17
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methoxycyclobutanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCOC1CC(C(=O)NC[C@H]2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)C1
InChIInChI=1S/C26H29F4N3O7S/c1-25(2,26(28,29)30)40-24(35)32-17-6-9-22-21(12-17)33(41(36,37)20-7-4-16(27)5-8-20)14-19(39-22)13-31-23(34)15-10-18(11-15)38-3/h4-9,12,15,18-19H,10-11,13-14H2,1-3H3,(H,31,34)(H,32,35)/t15?,18?,19-/m0/s1
InChIKeyJXCOFHATLMVZSY-PPSBMQLTSA-N
XLogP4.21
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.59
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methoxycyclobutanecarbonyl)amino]methyl]-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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 140747569
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(trifluoromethylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180698
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylcyclopentanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180670
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180898
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(pyrrolidin-1-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187248
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(benzenesulfonamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123445082
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[(5-amino-2-methyl-5-oxopentanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123297292
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181035
(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
(1,1,1-trifluoro-2-phenylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181077
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3-hydroxyazetidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187509
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[2-(methanesulfonamido)-2-methylpropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187295

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methoxycyclobutanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methoxycyclobutanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180668) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methoxycyclobutanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methoxycyclobutanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methoxycyclobutanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is COC1CC(C(=O)NC[C@H]2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)C1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methoxycyclobutanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is JXCOFHATLMVZSY-PPSBMQLTSA-N. The full InChI is InChI=1S/C26H29F4N3O7S/c1-25(2,26(28,29)30)40-24(35)32-17-6-9-22-21(12-17)33(41(36,37)20-7-4-16(27)5-8-20)14-19(39-22)13-31-23(34)15-10-18(11-15)38-3/h4-9,12,15,18-19H,10-11,13-14H2,1-3H3,(H,31,34)(H,32,35)/t15?,18?,19-/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methoxycyclobutanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methoxycyclobutanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 603.59 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methoxycyclobutanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).