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

C24H28F3N3O7S — CID 118187472

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

tert-butyl N-[(2S)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187472) has the molecular formula C24H28F3N3O7S and a molecular weight of 559.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118187472
• Molecular Formula: C24H28F3N3O7S
• Molecular Weight: 559.56 g/mol
• Exact Mass: 559.16
• IUPAC Name: tert-butyl N-[(2S)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CC(=O)NCCO)O2
• InChI: InChI=1S/C24H28F3N3O7S/c1-23(2,3)37-22(33)29-16-7-8-20-19(12-16)30(14-17(36-20)13-21(32)28-9-10-31)38(34,35)18-6-4-5-15(11-18)24(25,26)27/h4-8,11-12,17,31H,9-10,13-14H2,1-3H3,(H,28,32)(H,29,33)/t17-/m0/s1
• InChIKey: MFGBKOWCPGDKEP-KRWDZBQOSA-N
• XLogP: 3.51
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.56
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187472) is tert-butyl N-[(2S)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CC(=O)NCCO)O2.

What is the InChIKey of tert-butyl N-[(2S)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is MFGBKOWCPGDKEP-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28F3N3O7S/c1-23(2,3)37-22(33)29-16-7-8-20-19(12-16)30(14-17(36-20)13-21(32)28-9-10-31)38(34,35)18-6-4-5-15(11-18)24(25,26)27/h4-8,11-12,17,31H,9-10,13-14H2,1-3H3,(H,28,32)(H,29,33)/t17-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

tert-butyl N-[(2S)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 559.56 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).