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

C32H29Cl2N3O5S — CID 100793356

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

(2S)-N-benzyl-4-[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100793356) has the molecular formula C32H29Cl2N3O5S and a molecular weight of 638.57 g/mol. Its IUPAC name is (2S)-N-benzyl-4-[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-benzyl-4-[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 100793356
• Molecular Formula: C32H29Cl2N3O5S
• Molecular Weight: 638.57 g/mol
• Exact Mass: 637.12
• IUPAC Name: (2S)-N-benzyl-4-[2-[(2,4-dichlorophenyl)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)Cc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C32H29Cl2N3O5S/c1-22-11-15-26(16-12-22)43(40,41)36(19-24-13-14-25(33)17-27(24)34)21-31(38)37-20-30(42-29-10-6-5-9-28(29)37)32(39)35-18-23-7-3-2-4-8-23/h2-17,30H,18-21H2,1H3,(H,35,39)/t30-/m0/s1
• InChIKey: DXAIQBQNYGLAAU-PMERELPUSA-N
• XLogP: 5.60
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.57
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-benzyl-4-[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100793356) is (2S)-N-benzyl-4-[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2S)-N-benzyl-4-[2-[(2,4-dichlorophenyl)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)Cc2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is DXAIQBQNYGLAAU-PMERELPUSA-N. The full InChI is InChI=1S/C32H29Cl2N3O5S/c1-22-11-15-26(16-12-22)43(40,41)36(19-24-13-14-25(33)17-27(24)34)21-31(38)37-20-30(42-29-10-6-5-9-28(29)37)32(39)35-18-23-7-3-2-4-8-23/h2-17,30H,18-21H2,1H3,(H,35,39)/t30-/m0/s1.

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

(2S)-N-benzyl-4-[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 638.57 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-benzyl-4-[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100793356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).