N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]methanesulfonamide

C23H18ClFN4O2S — CID 44608592

About N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]methanesulfonamide

N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 44608592) has the molecular formula C23H18ClFN4O2S and a molecular weight of 468.94 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]methanesulfonamide
• PubChem CID: 44608592
• Molecular Formula: C23H18ClFN4O2S
• Molecular Weight: 468.94 g/mol
• Exact Mass: 468.08
• IUPAC Name: N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cc(-c2ccc3nccc(N4Cc5ccc(F)cc5C4)c3c2)cnc1Cl
• InChI: InChI=1S/C23H18ClFN4O2S/c1-32(30,31)28-21-10-16(11-27-23(21)24)14-3-5-20-19(9-14)22(6-7-26-20)29-12-15-2-4-18(25)8-17(15)13-29/h2-11,28H,12-13H2,1H3
• InChIKey: CDKUOOSUQUAMSM-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.94
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]methanesulfonamide?

The IUPAC name of N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]methanesulfonamide (CID 44608592) is N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]methanesulfonamide?

The canonical SMILES for N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]methanesulfonamide is CS(=O)(=O)Nc1cc(-c2ccc3nccc(N4Cc5ccc(F)cc5C4)c3c2)cnc1Cl.

What is the InChIKey of N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]methanesulfonamide?

The InChIKey is CDKUOOSUQUAMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O2S/c1-32(30,31)28-21-10-16(11-27-23(21)24)14-3-5-20-19(9-14)22(6-7-26-20)29-12-15-2-4-18(25)8-17(15)13-29/h2-11,28H,12-13H2,1H3.

What are the key properties of N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]methanesulfonamide?

N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 468.94 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 44608592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).