N-[2-chloro-5-[4-(6-morpholin-4-yl-3-pyridinyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide

C28H23ClN6O3S — CID 164619087

About N-[2-chloro-5-[4-(6-morpholin-4-yl-3-pyridinyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide

N-[2-chloro-5-[4-(6-morpholin-4-yl-3-pyridinyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 164619087) has the molecular formula C28H23ClN6O3S and a molecular weight of 559.05 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(6-morpholin-4-yl-3-pyridinyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[4-(6-morpholin-4-yl-3-pyridinyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 164619087
• Molecular Formula: C28H23ClN6O3S
• Molecular Weight: 559.05 g/mol
• Exact Mass: 558.12
• IUPAC Name: N-[2-chloro-5-[4-(6-morpholin-4-yl-3-pyridinyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1cc(-c2ccc3nncc(-c4ccc(N5CCOCC5)nc4)c3c2)cnc1Cl)c1ccccc1
• InChI: InChI=1S/C28H23ClN6O3S/c29-28-26(34-39(36,37)22-4-2-1-3-5-22)15-21(17-31-28)19-6-8-25-23(14-19)24(18-32-33-25)20-7-9-27(30-16-20)35-10-12-38-13-11-35/h1-9,14-18,34H,10-13H2
• InChIKey: QVCHABKSWSKVFX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.05
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
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-[4-(6-morpholin-4-yl-3-pyridinyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The IUPAC name of N-[2-chloro-5-[4-(6-morpholin-4-yl-3-pyridinyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 164619087) is N-[2-chloro-5-[4-(6-morpholin-4-yl-3-pyridinyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for N-[2-chloro-5-[4-(6-morpholin-4-yl-3-pyridinyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for N-[2-chloro-5-[4-(6-morpholin-4-yl-3-pyridinyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3nncc(-c4ccc(N5CCOCC5)nc4)c3c2)cnc1Cl)c1ccccc1.

What is the InChIKey of N-[2-chloro-5-[4-(6-morpholin-4-yl-3-pyridinyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The InChIKey is QVCHABKSWSKVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O3S/c29-28-26(34-39(36,37)22-4-2-1-3-5-22)15-21(17-31-28)19-6-8-25-23(14-19)24(18-32-33-25)20-7-9-27(30-16-20)35-10-12-38-13-11-35/h1-9,14-18,34H,10-13H2.

What are the key properties of N-[2-chloro-5-[4-(6-morpholin-4-yl-3-pyridinyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide?

N-[2-chloro-5-[4-(6-morpholin-4-yl-3-pyridinyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 559.05 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[4-(6-morpholin-4-yl-3-pyridinyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 164619087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).