N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide

C30H28N6O3S — CID 24988166

About N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide

N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide (PubChem CID 24988166) has the molecular formula C30H28N6O3S and a molecular weight of 552.66 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide
• PubChem CID: 24988166
• Molecular Formula: C30H28N6O3S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.19
• IUPAC Name: N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide
• SMILES: CN(C)c1ccc(CNS(=O)(=O)c2ccc(Nc3ccc(-c4ccc5c(c4)CNC5=O)n4ccnc34)cc2)cc1
• InChI: InChI=1S/C30H28N6O3S/c1-35(2)24-8-3-20(4-9-24)18-33-40(38,39)25-10-6-23(7-11-25)34-27-13-14-28(36-16-15-31-29(27)36)21-5-12-26-22(17-21)19-32-30(26)37/h3-17,33-34H,18-19H2,1-2H3,(H,32,37)
• InChIKey: BVXSUWYWVSLYLS-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 107.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide?

The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide (CID 24988166) is N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide?

The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide is CN(C)c1ccc(CNS(=O)(=O)c2ccc(Nc3ccc(-c4ccc5c(c4)CNC5=O)n4ccnc34)cc2)cc1.

What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide?

The InChIKey is BVXSUWYWVSLYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O3S/c1-35(2)24-8-3-20(4-9-24)18-33-40(38,39)25-10-6-23(7-11-25)34-27-13-14-28(36-16-15-31-29(27)36)21-5-12-26-22(17-21)19-32-30(26)37/h3-17,33-34H,18-19H2,1-2H3,(H,32,37).

What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide?

N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide has a molecular weight of 552.66 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide is sourced from PubChem (CID 24988166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).