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

C26H26F3N3O7S2 — CID 118187535

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

tert-butyl N-[(2R)-2-(pyridin-2-ylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187535) has the molecular formula C26H26F3N3O7S2 and a molecular weight of 613.64 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(pyridin-2-ylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-(pyridin-2-ylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118187535
• Molecular Formula: C26H26F3N3O7S2
• Molecular Weight: 613.64 g/mol
• Exact Mass: 613.12
• IUPAC Name: tert-butyl N-[(2R)-2-(pyridin-2-ylsulfonylmethyl)-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](CS(=O)(=O)c1ccccn1)O2
• InChI: InChI=1S/C26H26F3N3O7S2/c1-25(2,3)39-24(33)31-18-10-11-22-21(14-18)32(41(36,37)20-8-6-7-17(13-20)26(27,28)29)15-19(38-22)16-40(34,35)23-9-4-5-12-30-23/h4-14,19H,15-16H2,1-3H3,(H,31,33)/t19-/m1/s1
• InChIKey: RMOMCWVYEBFWES-LJQANCHMSA-N
• XLogP: 4.88
• TPSA: 131.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.64
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2R)-2-(pyridin-2-ylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187535) is tert-butyl N-[(2R)-2-(pyridin-2-ylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2R)-2-(pyridin-2-ylsulfonylmethyl)-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](CS(=O)(=O)c1ccccn1)O2.

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

The InChIKey is RMOMCWVYEBFWES-LJQANCHMSA-N. The full InChI is InChI=1S/C26H26F3N3O7S2/c1-25(2,3)39-24(33)31-18-10-11-22-21(14-18)32(41(36,37)20-8-6-7-17(13-20)26(27,28)29)15-19(38-22)16-40(34,35)23-9-4-5-12-30-23/h4-14,19H,15-16H2,1-3H3,(H,31,33)/t19-/m1/s1.

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

tert-butyl N-[(2R)-2-(pyridin-2-ylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 613.64 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-(pyridin-2-ylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).