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

C32H30FN3O5S — CID 100793265

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

(2S)-N-benzyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100793265) has the molecular formula C32H30FN3O5S and a molecular weight of 587.67 g/mol. Its IUPAC name is (2S)-N-benzyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-benzyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 100793265
• Molecular Formula: C32H30FN3O5S
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.19
• IUPAC Name: (2S)-N-benzyl-4-[2-[(4-fluorophenyl)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(F)cc2)cc1
• InChI: InChI=1S/C32H30FN3O5S/c1-23-11-17-27(18-12-23)42(39,40)35(20-25-13-15-26(33)16-14-25)22-31(37)36-21-30(41-29-10-6-5-9-28(29)36)32(38)34-19-24-7-3-2-4-8-24/h2-18,30H,19-22H2,1H3,(H,34,38)/t30-/m0/s1
• InChIKey: IZWBMDOZUKPWTA-PMERELPUSA-N
• XLogP: 4.44
• 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	587.67
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-benzyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100793265) is (2S)-N-benzyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2S)-N-benzyl-4-[2-[(4-fluorophenyl)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(F)cc2)cc1.

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

The InChIKey is IZWBMDOZUKPWTA-PMERELPUSA-N. The full InChI is InChI=1S/C32H30FN3O5S/c1-23-11-17-27(18-12-23)42(39,40)35(20-25-13-15-26(33)16-14-25)22-31(37)36-21-30(41-29-10-6-5-9-28(29)36)32(38)34-19-24-7-3-2-4-8-24/h2-18,30H,19-22H2,1H3,(H,34,38)/t30-/m0/s1.

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

(2S)-N-benzyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 587.67 g/mol, XLogP of 4.44, 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-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100793265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).