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

C32H31N3O6S — CID 125048071

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

(2R)-N-benzyl-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125048071) has the molecular formula C32H31N3O6S and a molecular weight of 585.68 g/mol. Its IUPAC name is (2R)-N-benzyl-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-benzyl-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125048071
• Molecular Formula: C32H31N3O6S
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.19
• IUPAC Name: (2R)-N-benzyl-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1
• InChI: InChI=1S/C32H31N3O6S/c1-34(21-25-12-6-3-7-13-25)42(38,39)27-18-16-26(17-19-27)40-23-31(36)35-22-30(41-29-15-9-8-14-28(29)35)32(37)33-20-24-10-4-2-5-11-24/h2-19,30H,20-23H2,1H3,(H,33,37)/t30-/m1/s1
• InChIKey: HPTDTCDGKATQBW-SSEXGKCCSA-N
• XLogP: 4.00
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-N-benzyl-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125048071) is (2R)-N-benzyl-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2R)-N-benzyl-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1.

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

The InChIKey is HPTDTCDGKATQBW-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H31N3O6S/c1-34(21-25-12-6-3-7-13-25)42(38,39)27-18-16-26(17-19-27)40-23-31(36)35-22-30(41-29-15-9-8-14-28(29)35)32(37)33-20-24-10-4-2-5-11-24/h2-19,30H,20-23H2,1H3,(H,33,37)/t30-/m1/s1.

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

(2R)-N-benzyl-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 585.68 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-benzyl-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125048071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).