N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide

C19H17ClN6O2S — CID 87191566

About N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide

N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide (PubChem CID 87191566) has the molecular formula C19H17ClN6O2S and a molecular weight of 428.91 g/mol. Its IUPAC name is N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide
• PubChem CID: 87191566
• Molecular Formula: C19H17ClN6O2S
• Molecular Weight: 428.91 g/mol
• Exact Mass: 428.08
• IUPAC Name: N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide
• SMILES: O=S(=O)(NCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)c1cccnc1
• InChI: InChI=1S/C19H17ClN6O2S/c20-17-9-13(16-12-24-19-15(16)4-2-6-23-19)10-18(26-17)22-7-8-25-29(27,28)14-3-1-5-21-11-14/h1-6,9-12,25H,7-8H2,(H,22,26)(H,23,24)
• InChIKey: ISJSSEUJFAGJEB-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.91
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide (CID 87191566) is N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide.

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

The canonical SMILES for N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide is O=S(=O)(NCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)c1cccnc1.

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

The InChIKey is ISJSSEUJFAGJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2S/c20-17-9-13(16-12-24-19-15(16)4-2-6-23-19)10-18(26-17)22-7-8-25-29(27,28)14-3-1-5-21-11-14/h1-6,9-12,25H,7-8H2,(H,22,26)(H,23,24).

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

N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide has a molecular weight of 428.91 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide is sourced from PubChem (CID 87191566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).