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

C33H31Cl2N3O5S — CID 125062777

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

(2R)-4-[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125062777) has the molecular formula C33H31Cl2N3O5S and a molecular weight of 652.60 g/mol. Its IUPAC name is (2R)-4-[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125062777
• Molecular Formula: C33H31Cl2N3O5S
• Molecular Weight: 652.60 g/mol
• Exact Mass: 651.14
• IUPAC Name: (2R)-4-[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)Cc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C33H31Cl2N3O5S/c1-23-11-15-27(16-12-23)44(41,42)37(20-25-13-14-26(34)19-28(25)35)22-32(39)38-21-31(43-30-10-6-5-9-29(30)38)33(40)36-18-17-24-7-3-2-4-8-24/h2-16,19,31H,17-18,20-22H2,1H3,(H,36,40)/t31-/m1/s1
• InChIKey: KZOSBBOPYVYSQR-WJOKGBTCSA-N
• XLogP: 5.65
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.60
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-4-[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125062777) is (2R)-4-[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2R)-4-[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)Cc2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is KZOSBBOPYVYSQR-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H31Cl2N3O5S/c1-23-11-15-27(16-12-23)44(41,42)37(20-25-13-14-26(34)19-28(25)35)22-32(39)38-21-31(43-30-10-6-5-9-29(30)38)33(40)36-18-17-24-7-3-2-4-8-24/h2-16,19,31H,17-18,20-22H2,1H3,(H,36,40)/t31-/m1/s1.

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

(2R)-4-[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 652.60 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125062777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).