4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-methoxypyridazin-3-yl)benzenesulfonamide;molecular hydrogen

C27H35FN6O4S — CID 159044978

About 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-methoxypyridazin-3-yl)benzenesulfonamide;molecular hydrogen

4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-methoxypyridazin-3-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 159044978) has the molecular formula C27H35FN6O4S and a molecular weight of 558.68 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-methoxypyridazin-3-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-methoxypyridazin-3-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 159044978
• Molecular Formula: C27H35FN6O4S
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.24
• IUPAC Name: 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-methoxypyridazin-3-yl)benzenesulfonamide;molecular hydrogen
• SMILES: COc1ccc(NS(=O)(=O)c2ccc(N3CCN(C(=O)[C@H](C)N4CCCc5cc(F)ccc54)CC3)cc2)nn1.[H][H].[H][H]
• InChI: InChI=1S/C27H31FN6O4S.2H2/c1-19(34-13-3-4-20-18-21(28)5-10-24(20)34)27(35)33-16-14-32(15-17-33)22-6-8-23(9-7-22)39(36,37)31-25-11-12-26(38-2)30-29-25;;/h5-12,18-19H,3-4,13-17H2,1-2H3,(H,29,31);2*1H/t19-;;/m0../s1
• InChIKey: JWNQCTBKIXHJSD-TXEPZDRESA-N
• XLogP: 3.41
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-methoxypyridazin-3-yl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-methoxypyridazin-3-yl)benzenesulfonamide;molecular hydrogen (CID 159044978) is 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-methoxypyridazin-3-yl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-methoxypyridazin-3-yl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-methoxypyridazin-3-yl)benzenesulfonamide;molecular hydrogen is COc1ccc(NS(=O)(=O)c2ccc(N3CCN(C(=O)[C@H](C)N4CCCc5cc(F)ccc54)CC3)cc2)nn1.[H][H].[H][H].

What is the InChIKey of 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-methoxypyridazin-3-yl)benzenesulfonamide;molecular hydrogen?

The InChIKey is JWNQCTBKIXHJSD-TXEPZDRESA-N. The full InChI is InChI=1S/C27H31FN6O4S.2H2/c1-19(34-13-3-4-20-18-21(28)5-10-24(20)34)27(35)33-16-14-32(15-17-33)22-6-8-23(9-7-22)39(36,37)31-25-11-12-26(38-2)30-29-25;;/h5-12,18-19H,3-4,13-17H2,1-2H3,(H,29,31);2*1H/t19-;;/m0../s1.

What are the key properties of 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-methoxypyridazin-3-yl)benzenesulfonamide;molecular hydrogen?

4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-methoxypyridazin-3-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 558.68 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-methoxypyridazin-3-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 159044978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).