4-acetyl-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]benzenesulfonamide

C25H26ClN5O3S — CID 87191384

About 4-acetyl-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]benzenesulfonamide

4-acetyl-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]benzenesulfonamide (PubChem CID 87191384) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is 4-acetyl-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-acetyl-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]benzenesulfonamide
• PubChem CID: 87191384
• Molecular Formula: C25H26ClN5O3S
• Molecular Weight: 512.04 g/mol
• Exact Mass: 511.14
• IUPAC Name: 4-acetyl-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]benzenesulfonamide
• SMILES: CC(=O)c1ccc(S(=O)(=O)NCC(C)(C)CNc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)cc1
• InChI: InChI=1S/C25H26ClN5O3S/c1-16(32)17-6-8-19(9-7-17)35(33,34)30-15-25(2,3)14-29-23-12-18(11-22(26)31-23)21-13-28-24-20(21)5-4-10-27-24/h4-13,30H,14-15H2,1-3H3,(H,27,28)(H,29,31)
• InChIKey: KOPKPHOZFFLJRX-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.04
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]benzenesulfonamide?

The IUPAC name of 4-acetyl-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]benzenesulfonamide (CID 87191384) is 4-acetyl-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]benzenesulfonamide.

What is the SMILES notation for 4-acetyl-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]benzenesulfonamide?

The canonical SMILES for 4-acetyl-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)NCC(C)(C)CNc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)cc1.

What is the InChIKey of 4-acetyl-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]benzenesulfonamide?

The InChIKey is KOPKPHOZFFLJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c1-16(32)17-6-8-19(9-7-17)35(33,34)30-15-25(2,3)14-29-23-12-18(11-22(26)31-23)21-13-28-24-20(21)5-4-10-27-24/h4-13,30H,14-15H2,1-3H3,(H,27,28)(H,29,31).

What are the key properties of 4-acetyl-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]benzenesulfonamide?

4-acetyl-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]benzenesulfonamide has a molecular weight of 512.04 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]benzenesulfonamide is sourced from PubChem (CID 87191384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).