(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C28H31BrN4O6S — CID 100732304

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100732304) has the molecular formula C28H31BrN4O6S and a molecular weight of 631.55 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 100732304
• Molecular Formula: C28H31BrN4O6S
• Molecular Weight: 631.55 g/mol
• Exact Mass: 630.11
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H31BrN4O6S/c1-20(2)17-30-28(35)21(3)31(18-22-9-11-23(29)12-10-22)27(34)19-32(24-13-15-25(16-14-24)33(36)37)40(38,39)26-7-5-4-6-8-26/h4-16,20-21H,17-19H2,1-3H3,(H,30,35)/t21-/m1/s1
• InChIKey: BOFORVYHQPSNBZ-OAQYLSRUSA-N
• XLogP: 4.74
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.55
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 100732304) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is BOFORVYHQPSNBZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31BrN4O6S/c1-20(2)17-30-28(35)21(3)31(18-22-9-11-23(29)12-10-22)27(34)19-32(24-13-15-25(16-14-24)33(36)37)40(38,39)26-7-5-4-6-8-26/h4-16,20-21H,17-19H2,1-3H3,(H,30,35)/t21-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 631.55 g/mol, XLogP of 4.74, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100732304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).