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

C32H30ClN3O5S — CID 125062857

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

(2R)-N-benzyl-4-[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125062857) has the molecular formula C32H30ClN3O5S and a molecular weight of 604.13 g/mol. Its IUPAC name is (2R)-N-benzyl-4-[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-benzyl-4-[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125062857
• Molecular Formula: C32H30ClN3O5S
• Molecular Weight: 604.13 g/mol
• Exact Mass: 603.16
• IUPAC Name: (2R)-N-benzyl-4-[2-[(3-chlorophenyl)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(Cl)c2)cc1
• InChI: InChI=1S/C32H30ClN3O5S/c1-23-14-16-27(17-15-23)42(39,40)35(20-25-10-7-11-26(33)18-25)22-31(37)36-21-30(41-29-13-6-5-12-28(29)36)32(38)34-19-24-8-3-2-4-9-24/h2-18,30H,19-22H2,1H3,(H,34,38)/t30-/m1/s1
• InChIKey: PAFBNOHEYDBEQW-SSEXGKCCSA-N
• XLogP: 4.95
• 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	604.13
LogP ≤ 5	4.95
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-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-N-benzyl-4-[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125062857) is (2R)-N-benzyl-4-[2-[(3-chlorophenyl)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-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-N-benzyl-4-[2-[(3-chlorophenyl)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(Cl)c2)cc1.

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

The InChIKey is PAFBNOHEYDBEQW-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H30ClN3O5S/c1-23-14-16-27(17-15-23)42(39,40)35(20-25-10-7-11-26(33)18-25)22-31(37)36-21-30(41-29-13-6-5-12-28(29)36)32(38)34-19-24-8-3-2-4-9-24/h2-18,30H,19-22H2,1H3,(H,34,38)/t30-/m1/s1.

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

(2R)-N-benzyl-4-[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 604.13 g/mol, XLogP of 4.95, 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-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125062857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).