(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H24F2N2O4S — CID 95080282

About (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080282) has the molecular formula C25H24F2N2O4S and a molecular weight of 486.54 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 95080282
• Molecular Formula: C25H24F2N2O4S
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.14
• IUPAC Name: (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)Nc1ccc(F)cc1F)O2
• InChI: InChI=1S/C25H24F2N2O4S/c1-25(2,3)16-9-12-22-21(13-16)29(34(31,32)18-7-5-4-6-8-18)15-23(33-22)24(30)28-20-11-10-17(26)14-19(20)27/h4-14,23H,15H2,1-3H3,(H,28,30)/t23-/m0/s1
• InChIKey: ZJFKUOWIZWQJCV-QHCPKHFHSA-N
• XLogP: 4.86
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080282) is (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)Nc1ccc(F)cc1F)O2.

What is the InChIKey of (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is ZJFKUOWIZWQJCV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24F2N2O4S/c1-25(2,3)16-9-12-22-21(13-16)29(34(31,32)18-7-5-4-6-8-18)15-23(33-22)24(30)28-20-11-10-17(26)14-19(20)27/h4-14,23H,15H2,1-3H3,(H,28,30)/t23-/m0/s1.

What are the key properties of (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 486.54 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).