tert-butyl N-[2-(acetamidomethyl)-4-(5-cyano-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H28N4O6S — CID 123968276

About tert-butyl N-[2-(acetamidomethyl)-4-(5-cyano-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[2-(acetamidomethyl)-4-(5-cyano-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123968276) has the molecular formula C24H28N4O6S and a molecular weight of 500.58 g/mol. Its IUPAC name is tert-butyl N-[2-(acetamidomethyl)-4-(5-cyano-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(acetamidomethyl)-4-(5-cyano-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 123968276
• Molecular Formula: C24H28N4O6S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.17
• IUPAC Name: tert-butyl N-[2-(acetamidomethyl)-4-(5-cyano-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(=O)NCC1CN(S(=O)(=O)c2cc(C#N)ccc2C)c2cc(NC(=O)OC(C)(C)C)ccc2O1
• InChI: InChI=1S/C24H28N4O6S/c1-15-6-7-17(12-25)10-22(15)35(31,32)28-14-19(13-26-16(2)29)33-21-9-8-18(11-20(21)28)27-23(30)34-24(3,4)5/h6-11,19H,13-14H2,1-5H3,(H,26,29)(H,27,30)
• InChIKey: JKCDQKPRPLXLAA-UHFFFAOYSA-N
• XLogP: 3.31
• 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	500.58
LogP ≤ 5	3.31
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-(5-cyano-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[2-(acetamidomethyl)-4-(5-cyano-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123968276) is tert-butyl N-[2-(acetamidomethyl)-4-(5-cyano-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-(acetamidomethyl)-4-(5-cyano-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-(acetamidomethyl)-4-(5-cyano-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NCC1CN(S(=O)(=O)c2cc(C#N)ccc2C)c2cc(NC(=O)OC(C)(C)C)ccc2O1.

What is the InChIKey of tert-butyl N-[2-(acetamidomethyl)-4-(5-cyano-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is JKCDQKPRPLXLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6S/c1-15-6-7-17(12-25)10-22(15)35(31,32)28-14-19(13-26-16(2)29)33-21-9-8-18(11-20(21)28)27-23(30)34-24(3,4)5/h6-11,19H,13-14H2,1-5H3,(H,26,29)(H,27,30).

What are the key properties of tert-butyl N-[2-(acetamidomethyl)-4-(5-cyano-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

tert-butyl N-[2-(acetamidomethyl)-4-(5-cyano-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 500.58 g/mol, XLogP of 3.31, 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-(5-cyano-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123968276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).