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

C33H33N3O5S — CID 125061956

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

(2R)-N-benzyl-4-[2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125061956) has the molecular formula C33H33N3O5S and a molecular weight of 583.71 g/mol. Its IUPAC name is (2R)-N-benzyl-4-[2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-benzyl-4-[2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125061956
• Molecular Formula: C33H33N3O5S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.21
• IUPAC Name: (2R)-N-benzyl-4-[2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)Cc2cccc(C)c2)cc1
• InChI: InChI=1S/C33H33N3O5S/c1-24-15-17-28(18-16-24)42(39,40)35(21-27-12-8-9-25(2)19-27)23-32(37)36-22-31(41-30-14-7-6-13-29(30)36)33(38)34-20-26-10-4-3-5-11-26/h3-19,31H,20-23H2,1-2H3,(H,34,38)/t31-/m1/s1
• InChIKey: FBZGSOXTOJVGAC-WJOKGBTCSA-N
• XLogP: 4.60
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-N-benzyl-4-[2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125061956) is (2R)-N-benzyl-4-[2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2R)-N-benzyl-4-[2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)Cc2cccc(C)c2)cc1.

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

The InChIKey is FBZGSOXTOJVGAC-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H33N3O5S/c1-24-15-17-28(18-16-24)42(39,40)35(21-27-12-8-9-25(2)19-27)23-32(37)36-22-31(41-30-14-7-6-13-29(30)36)33(38)34-20-26-10-4-3-5-11-26/h3-19,31H,20-23H2,1-2H3,(H,34,38)/t31-/m1/s1.

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

(2R)-N-benzyl-4-[2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 583.71 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-benzyl-4-[2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125061956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).