tert-butyl N-[2-(acetamidomethyl)-4-(3-cyano-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C23H25FN4O6S — CID 123337390

About tert-butyl N-[2-(acetamidomethyl)-4-(3-cyano-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[2-(acetamidomethyl)-4-(3-cyano-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123337390) has the molecular formula C23H25FN4O6S and a molecular weight of 504.54 g/mol. Its IUPAC name is tert-butyl N-[2-(acetamidomethyl)-4-(3-cyano-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(acetamidomethyl)-4-(3-cyano-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 123337390
• Molecular Formula: C23H25FN4O6S
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.15
• IUPAC Name: tert-butyl N-[2-(acetamidomethyl)-4-(3-cyano-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(=O)NCC1CN(S(=O)(=O)c2ccc(F)c(C#N)c2)c2cc(NC(=O)OC(C)(C)C)ccc2O1
• InChI: InChI=1S/C23H25FN4O6S/c1-14(29)26-12-17-13-28(35(31,32)18-6-7-19(24)15(9-18)11-25)20-10-16(5-8-21(20)33-17)27-22(30)34-23(2,3)4/h5-10,17H,12-13H2,1-4H3,(H,26,29)(H,27,30)
• InChIKey: UDYVPEHESKZFHZ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 137.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(acetamidomethyl)-4-(3-cyano-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[2-(acetamidomethyl)-4-(3-cyano-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123337390) is tert-butyl N-[2-(acetamidomethyl)-4-(3-cyano-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-(acetamidomethyl)-4-(3-cyano-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-(acetamidomethyl)-4-(3-cyano-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NCC1CN(S(=O)(=O)c2ccc(F)c(C#N)c2)c2cc(NC(=O)OC(C)(C)C)ccc2O1.

What is the InChIKey of tert-butyl N-[2-(acetamidomethyl)-4-(3-cyano-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is UDYVPEHESKZFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O6S/c1-14(29)26-12-17-13-28(35(31,32)18-6-7-19(24)15(9-18)11-25)20-10-16(5-8-21(20)33-17)27-22(30)34-23(2,3)4/h5-10,17H,12-13H2,1-4H3,(H,26,29)(H,27,30).

What are the key properties of tert-butyl N-[2-(acetamidomethyl)-4-(3-cyano-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

tert-butyl N-[2-(acetamidomethyl)-4-(3-cyano-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 504.54 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(acetamidomethyl)-4-(3-cyano-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123337390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).