N-[2-chloro-5-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide

C27H26ClN7O3S — CID 177372142

About N-[2-chloro-5-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide

N-[2-chloro-5-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 177372142) has the molecular formula C27H26ClN7O3S and a molecular weight of 564.07 g/mol. Its IUPAC name is N-[2-chloro-5-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 177372142
• Molecular Formula: C27H26ClN7O3S
• Molecular Weight: 564.07 g/mol
• Exact Mass: 563.15
• IUPAC Name: N-[2-chloro-5-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4cnn(CCN5CCOCC5)c4)c3c2)cnc1Cl)c1ccccc1
• InChI: InChI=1S/C27H26ClN7O3S/c28-26-25(33-39(36,37)22-4-2-1-3-5-22)13-20(14-29-26)19-12-23-24(17-31-27(23)30-15-19)21-16-32-35(18-21)7-6-34-8-10-38-11-9-34/h1-5,12-18,33H,6-11H2,(H,30,31)
• InChIKey: DHYKCYPTCMJMTA-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 118.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.07
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide?

The IUPAC name of N-[2-chloro-5-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide (CID 177372142) is N-[2-chloro-5-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for N-[2-chloro-5-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for N-[2-chloro-5-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide is O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4cnn(CCN5CCOCC5)c4)c3c2)cnc1Cl)c1ccccc1.

What is the InChIKey of N-[2-chloro-5-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide?

The InChIKey is DHYKCYPTCMJMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN7O3S/c28-26-25(33-39(36,37)22-4-2-1-3-5-22)13-20(14-29-26)19-12-23-24(17-31-27(23)30-15-19)21-16-32-35(18-21)7-6-34-8-10-38-11-9-34/h1-5,12-18,33H,6-11H2,(H,30,31).

What are the key properties of N-[2-chloro-5-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide?

N-[2-chloro-5-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 564.07 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 177372142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).