(2S)-4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C33H32BrN3O5S — CID 100794067

About (2S)-4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100794067) has the molecular formula C33H32BrN3O5S and a molecular weight of 662.61 g/mol. Its IUPAC name is (2S)-4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 100794067
• Molecular Formula: C33H32BrN3O5S
• Molecular Weight: 662.61 g/mol
• Exact Mass: 661.12
• IUPAC Name: (2S)-4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc(CN(CC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)S(=O)(=O)c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C33H32BrN3O5S/c1-24-11-13-26(14-12-24)21-36(43(40,41)28-17-15-27(34)16-18-28)23-32(38)37-22-31(42-30-10-6-5-9-29(30)37)33(39)35-20-19-25-7-3-2-4-8-25/h2-18,31H,19-23H2,1H3,(H,35,39)/t31-/m0/s1
• InChIKey: LLSXWPLWWYASJH-HKBQPEDESA-N
• XLogP: 5.10
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.61
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2S)-4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100794067) is (2S)-4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2S)-4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2S)-4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(CN(CC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)S(=O)(=O)c2ccc(Br)cc2)cc1.

What is the InChIKey of (2S)-4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is LLSXWPLWWYASJH-HKBQPEDESA-N. The full InChI is InChI=1S/C33H32BrN3O5S/c1-24-11-13-26(14-12-24)21-36(43(40,41)28-17-15-27(34)16-18-28)23-32(38)37-22-31(42-30-10-6-5-9-29(30)37)33(39)35-20-19-25-7-3-2-4-8-25/h2-18,31H,19-23H2,1H3,(H,35,39)/t31-/m0/s1.

What are the key properties of (2S)-4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2S)-4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 662.61 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100794067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).