2-[(2S)-1-(1H-indol-3-yl)-3-[(3-isoquinolin-6-yl-1,2-oxazol-5-yl)amino]propan-2-yl]-4-nitrobenzenesulfonamide

C29H24N6O5S — CID 140542233

About 2-[(2S)-1-(1H-indol-3-yl)-3-[(3-isoquinolin-6-yl-1,2-oxazol-5-yl)amino]propan-2-yl]-4-nitrobenzenesulfonamide

2-[(2S)-1-(1H-indol-3-yl)-3-[(3-isoquinolin-6-yl-1,2-oxazol-5-yl)amino]propan-2-yl]-4-nitrobenzenesulfonamide (PubChem CID 140542233) has the molecular formula C29H24N6O5S and a molecular weight of 568.62 g/mol. Its IUPAC name is 2-[(2S)-1-(1H-indol-3-yl)-3-[(3-isoquinolin-6-yl-1,2-oxazol-5-yl)amino]propan-2-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[(2S)-1-(1H-indol-3-yl)-3-[(3-isoquinolin-6-yl-1,2-oxazol-5-yl)amino]propan-2-yl]-4-nitrobenzenesulfonamide
• PubChem CID: 140542233
• Molecular Formula: C29H24N6O5S
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.15
• IUPAC Name: 2-[(2S)-1-(1H-indol-3-yl)-3-[(3-isoquinolin-6-yl-1,2-oxazol-5-yl)amino]propan-2-yl]-4-nitrobenzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[C@@H](CNc1cc(-c2ccc3cnccc3c2)no1)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C29H24N6O5S/c30-41(38,39)28-8-7-23(35(36)37)13-25(28)22(12-21-16-32-26-4-2-1-3-24(21)26)17-33-29-14-27(34-40-29)19-5-6-20-15-31-10-9-18(20)11-19/h1-11,13-16,22,32-33H,12,17H2,(H2,30,38,39)/t22-/m1/s1
• InChIKey: PHPWTBWLULWSDW-JOCHJYFZSA-N
• XLogP: 5.37
• TPSA: 170.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 2-[(2S)-1-(1H-indol-3-yl)-3-[(3-isoquinolin-6-yl-1,2-oxazol-5-yl)amino]propan-2-yl]-4-nitrobenzenesulfonamide?

The IUPAC name of 2-[(2S)-1-(1H-indol-3-yl)-3-[(3-isoquinolin-6-yl-1,2-oxazol-5-yl)amino]propan-2-yl]-4-nitrobenzenesulfonamide (CID 140542233) is 2-[(2S)-1-(1H-indol-3-yl)-3-[(3-isoquinolin-6-yl-1,2-oxazol-5-yl)amino]propan-2-yl]-4-nitrobenzenesulfonamide.

What is the SMILES notation for 2-[(2S)-1-(1H-indol-3-yl)-3-[(3-isoquinolin-6-yl-1,2-oxazol-5-yl)amino]propan-2-yl]-4-nitrobenzenesulfonamide?

The canonical SMILES for 2-[(2S)-1-(1H-indol-3-yl)-3-[(3-isoquinolin-6-yl-1,2-oxazol-5-yl)amino]propan-2-yl]-4-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[C@@H](CNc1cc(-c2ccc3cnccc3c2)no1)Cc1c[nH]c2ccccc12.

What is the InChIKey of 2-[(2S)-1-(1H-indol-3-yl)-3-[(3-isoquinolin-6-yl-1,2-oxazol-5-yl)amino]propan-2-yl]-4-nitrobenzenesulfonamide?

The InChIKey is PHPWTBWLULWSDW-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H24N6O5S/c30-41(38,39)28-8-7-23(35(36)37)13-25(28)22(12-21-16-32-26-4-2-1-3-24(21)26)17-33-29-14-27(34-40-29)19-5-6-20-15-31-10-9-18(20)11-19/h1-11,13-16,22,32-33H,12,17H2,(H2,30,38,39)/t22-/m1/s1.

What are the key properties of 2-[(2S)-1-(1H-indol-3-yl)-3-[(3-isoquinolin-6-yl-1,2-oxazol-5-yl)amino]propan-2-yl]-4-nitrobenzenesulfonamide?

2-[(2S)-1-(1H-indol-3-yl)-3-[(3-isoquinolin-6-yl-1,2-oxazol-5-yl)amino]propan-2-yl]-4-nitrobenzenesulfonamide has a molecular weight of 568.62 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(1H-indol-3-yl)-3-[(3-isoquinolin-6-yl-1,2-oxazol-5-yl)amino]propan-2-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 140542233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).