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

C33H32ClN3O6S — CID 125050371

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

(2R)-4-[2-(4-chloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125050371) has the molecular formula C33H32ClN3O6S and a molecular weight of 634.15 g/mol. Its IUPAC name is (2R)-4-[2-(4-chloro-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-chloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125050371
• Molecular Formula: C33H32ClN3O6S
• Molecular Weight: 634.15 g/mol
• Exact Mass: 633.17
• IUPAC Name: (2R)-4-[2-(4-chloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)c1ccc(Cl)cc1
• InChI: InChI=1S/C33H32ClN3O6S/c1-23-12-17-29(42-2)31(20-23)44(40,41)37(26-15-13-25(34)14-16-26)22-32(38)36-21-30(43-28-11-7-6-10-27(28)36)33(39)35-19-18-24-8-4-3-5-9-24/h3-17,20,30H,18-19,21-22H2,1-2H3,(H,35,39)/t30-/m1/s1
• InChIKey: VSSPOWPZNIHMKA-SSEXGKCCSA-N
• XLogP: 5.01
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.15
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-(4-chloro-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-chloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125050371) is (2R)-4-[2-(4-chloro-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-chloro-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-chloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)c1ccc(Cl)cc1.

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

The InChIKey is VSSPOWPZNIHMKA-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H32ClN3O6S/c1-23-12-17-29(42-2)31(20-23)44(40,41)37(26-15-13-25(34)14-16-26)22-32(38)36-21-30(43-28-11-7-6-10-27(28)36)33(39)35-19-18-24-8-4-3-5-9-24/h3-17,20,30H,18-19,21-22H2,1-2H3,(H,35,39)/t30-/m1/s1.

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

(2R)-4-[2-(4-chloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 634.15 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[2-(4-chloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125050371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).