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

C34H35N3O7S — CID 125049704

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

(2R)-4-[2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125049704) has the molecular formula C34H35N3O7S and a molecular weight of 629.74 g/mol. Its IUPAC name is (2R)-4-[2-(4-methoxy-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-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125049704
• Molecular Formula: C34H35N3O7S
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.22
• IUPAC Name: (2R)-4-[2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(N(CC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)S(=O)(=O)c2cc(C)ccc2OC)cc1
• InChI: InChI=1S/C34H35N3O7S/c1-24-13-18-30(43-3)32(21-24)45(40,41)37(26-14-16-27(42-2)17-15-26)23-33(38)36-22-31(44-29-12-8-7-11-28(29)36)34(39)35-20-19-25-9-5-4-6-10-25/h4-18,21,31H,19-20,22-23H2,1-3H3,(H,35,39)/t31-/m1/s1
• InChIKey: QTSJRDHQMPXAFI-WJOKGBTCSA-N
• XLogP: 4.36
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-(4-methoxy-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-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125049704) is (2R)-4-[2-(4-methoxy-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-methoxy-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-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(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-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is QTSJRDHQMPXAFI-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H35N3O7S/c1-24-13-18-30(43-3)32(21-24)45(40,41)37(26-14-16-27(42-2)17-15-26)23-33(38)36-22-31(44-29-12-8-7-11-28(29)36)34(39)35-20-19-25-9-5-4-6-10-25/h4-18,21,31H,19-20,22-23H2,1-3H3,(H,35,39)/t31-/m1/s1.

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

(2R)-4-[2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 629.74 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125049704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).