[(2S)-2-[3-(tert-butylsulfonylamino)-3-oxopropyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C27H30F7N3O8S2 — CID 122614911

About [(2S)-2-[3-(tert-butylsulfonylamino)-3-oxopropyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(2S)-2-[3-(tert-butylsulfonylamino)-3-oxopropyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 122614911) has the molecular formula C27H30F7N3O8S2 and a molecular weight of 721.67 g/mol. Its IUPAC name is [(2S)-2-[3-(tert-butylsulfonylamino)-3-oxopropyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(2S)-2-[3-(tert-butylsulfonylamino)-3-oxopropyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• PubChem CID: 122614911
• Molecular Formula: C27H30F7N3O8S2
• Molecular Weight: 721.67 g/mol
• Exact Mass: 721.14
• IUPAC Name: [(2S)-2-[3-(tert-butylsulfonylamino)-3-oxopropyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• SMILES: CC(C)(N(C(=O)O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)C[C@H](CCC(=O)NS(=O)(=O)C(C)(C)C)O2)C(F)(F)F
• InChI: InChI=1S/C27H30F7N3O8S2/c1-24(2,3)47(43,44)35-22(38)11-7-16-14-36(46(41,42)17-8-9-19(28)18(13-17)26(29,30)31)20-12-15(6-10-21(20)45-16)37(23(39)40)25(4,5)27(32,33)34/h6,8-10,12-13,16H,7,11,14H2,1-5H3,(H,35,38)(H,39,40)/t16-/m0/s1
• InChIKey: JSRAEDUGQJVGMV-INIZCTEOSA-N
• XLogP: 5.65
• TPSA: 150.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.67
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(tert-butylsulfonylamino)-3-oxopropyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The IUPAC name of [(2S)-2-[3-(tert-butylsulfonylamino)-3-oxopropyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 122614911) is [(2S)-2-[3-(tert-butylsulfonylamino)-3-oxopropyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

What is the SMILES notation for [(2S)-2-[3-(tert-butylsulfonylamino)-3-oxopropyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The canonical SMILES for [(2S)-2-[3-(tert-butylsulfonylamino)-3-oxopropyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is CC(C)(N(C(=O)O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)C[C@H](CCC(=O)NS(=O)(=O)C(C)(C)C)O2)C(F)(F)F.

What is the InChIKey of [(2S)-2-[3-(tert-butylsulfonylamino)-3-oxopropyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The InChIKey is JSRAEDUGQJVGMV-INIZCTEOSA-N. The full InChI is InChI=1S/C27H30F7N3O8S2/c1-24(2,3)47(43,44)35-22(38)11-7-16-14-36(46(41,42)17-8-9-19(28)18(13-17)26(29,30)31)20-12-15(6-10-21(20)45-16)37(23(39)40)25(4,5)27(32,33)34/h6,8-10,12-13,16H,7,11,14H2,1-5H3,(H,35,38)(H,39,40)/t16-/m0/s1.

What are the key properties of [(2S)-2-[3-(tert-butylsulfonylamino)-3-oxopropyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

[(2S)-2-[3-(tert-butylsulfonylamino)-3-oxopropyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 721.67 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[3-(tert-butylsulfonylamino)-3-oxopropyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 122614911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).