(2R)-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C33H33N3O6S — CID 125050799

About (2R)-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125050799) has the molecular formula C33H33N3O6S and a molecular weight of 599.71 g/mol. Its IUPAC name is (2R)-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125050799
• Molecular Formula: C33H33N3O6S
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.21
• IUPAC Name: (2R)-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1
• InChI: InChI=1S/C33H33N3O6S/c1-35(22-26-12-6-3-7-13-26)43(39,40)28-18-16-27(17-19-28)41-24-32(37)36-23-31(42-30-15-9-8-14-29(30)36)33(38)34-21-20-25-10-4-2-5-11-25/h2-19,31H,20-24H2,1H3,(H,34,38)/t31-/m1/s1
• InChIKey: YRVKHZKJRQJWLQ-WJOKGBTCSA-N
• XLogP: 4.04
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125050799) is (2R)-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1.

What is the InChIKey of (2R)-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is YRVKHZKJRQJWLQ-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H33N3O6S/c1-35(22-26-12-6-3-7-13-26)43(39,40)28-18-16-27(17-19-28)41-24-32(37)36-23-31(42-30-15-9-8-14-29(30)36)33(38)34-21-20-25-10-4-2-5-11-25/h2-19,31H,20-24H2,1H3,(H,34,38)/t31-/m1/s1.

What are the key properties of (2R)-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 599.71 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125050799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).