(2R)-4-[2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C35H37N3O7S — CID 125050625

About (2R)-4-[2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125050625) has the molecular formula C35H37N3O7S and a molecular weight of 643.76 g/mol. Its IUPAC name is (2R)-4-[2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-[2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125050625
• Molecular Formula: C35H37N3O7S
• Molecular Weight: 643.76 g/mol
• Exact Mass: 643.24
• IUPAC Name: (2R)-4-[2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CCOc1ccc(N(CC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)S(=O)(=O)c2cc(C)ccc2OC)cc1
• InChI: InChI=1S/C35H37N3O7S/c1-4-44-28-17-15-27(16-18-28)38(46(41,42)33-22-25(2)14-19-31(33)43-3)24-34(39)37-23-32(45-30-13-9-8-12-29(30)37)35(40)36-21-20-26-10-6-5-7-11-26/h5-19,22,32H,4,20-21,23-24H2,1-3H3,(H,36,40)/t32-/m1/s1
• InChIKey: WRIJMYSUQIEKDE-JGCGQSQUSA-N
• XLogP: 4.75
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.76
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-4-[2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125050625) is (2R)-4-[2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-4-[2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-4-[2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOc1ccc(N(CC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)S(=O)(=O)c2cc(C)ccc2OC)cc1.

What is the InChIKey of (2R)-4-[2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is WRIJMYSUQIEKDE-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H37N3O7S/c1-4-44-28-17-15-27(16-18-28)38(46(41,42)33-22-25(2)14-19-31(33)43-3)24-34(39)37-23-32(45-30-13-9-8-12-29(30)37)35(40)36-21-20-26-10-6-5-7-11-26/h5-19,22,32H,4,20-21,23-24H2,1-3H3,(H,36,40)/t32-/m1/s1.

What are the key properties of (2R)-4-[2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-4-[2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 643.76 g/mol, XLogP of 4.75, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125050625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).