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

C22H26F3N3O7S2 — CID 118187266

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

tert-butyl N-[(2R)-2-(methylsulfamoylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187266) has the molecular formula C22H26F3N3O7S2 and a molecular weight of 565.59 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(methylsulfamoylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-(methylsulfamoylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118187266
• Molecular Formula: C22H26F3N3O7S2
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.12
• IUPAC Name: tert-butyl N-[(2R)-2-(methylsulfamoylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CNS(=O)(=O)C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C)ccc2O1
• InChI: InChI=1S/C22H26F3N3O7S2/c1-21(2,3)35-20(29)27-15-8-9-19-18(11-15)28(12-16(34-19)13-36(30,31)26-4)37(32,33)17-7-5-6-14(10-17)22(23,24)25/h5-11,16,26H,12-13H2,1-4H3,(H,27,29)/t16-/m1/s1
• InChIKey: RYIICCMSFCZCMJ-MRXNPFEDSA-N
• XLogP: 3.56
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2R)-2-(methylsulfamoylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187266) is tert-butyl N-[(2R)-2-(methylsulfamoylmethyl)-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-(methylsulfamoylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-2-(methylsulfamoylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CNS(=O)(=O)C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C)ccc2O1.

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

The InChIKey is RYIICCMSFCZCMJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26F3N3O7S2/c1-21(2,3)35-20(29)27-15-8-9-19-18(11-15)28(12-16(34-19)13-36(30,31)26-4)37(32,33)17-7-5-6-14(10-17)22(23,24)25/h5-11,16,26H,12-13H2,1-4H3,(H,27,29)/t16-/m1/s1.

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

tert-butyl N-[(2R)-2-(methylsulfamoylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 565.59 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-(methylsulfamoylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).