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

C24H28F3N3O6S — CID 123156641

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

tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123156641) has the molecular formula C24H28F3N3O6S and a molecular weight of 543.56 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 123156641
• Molecular Formula: C24H28F3N3O6S
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.17
• IUPAC Name: tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CN(C)C(=O)CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C)ccc2O1
• InChI: InChI=1S/C24H28F3N3O6S/c1-23(2,3)36-22(32)28-16-9-10-20-19(12-16)30(14-17(35-20)13-21(31)29(4)5)37(33,34)18-8-6-7-15(11-18)24(25,26)27/h6-12,17H,13-14H2,1-5H3,(H,28,32)
• InChIKey: MPGTXFANONZLKE-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123156641) is tert-butyl N-[2-[2-(dimethylamino)-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-[2-[2-(dimethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CN(C)C(=O)CC1CN(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-[2-[2-(dimethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is MPGTXFANONZLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O6S/c1-23(2,3)36-22(32)28-16-9-10-20-19(12-16)30(14-17(35-20)13-21(31)29(4)5)37(33,34)18-8-6-7-15(11-18)24(25,26)27/h6-12,17H,13-14H2,1-5H3,(H,28,32).

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

tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 543.56 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123156641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).