4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-cyanopyrimidin-4-yl)benzenesulfonamide;molecular hydrogen

C27H30ClN7O3S — CID 159945730

About 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-cyanopyrimidin-4-yl)benzenesulfonamide;molecular hydrogen

4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-cyanopyrimidin-4-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 159945730) has the molecular formula C27H30ClN7O3S and a molecular weight of 568.10 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-cyanopyrimidin-4-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-cyanopyrimidin-4-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 159945730
• Molecular Formula: C27H30ClN7O3S
• Molecular Weight: 568.10 g/mol
• Exact Mass: 567.18
• IUPAC Name: 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-cyanopyrimidin-4-yl)benzenesulfonamide;molecular hydrogen
• SMILES: C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncncc3C#N)cc2)CC1)N1CCCc2cc(Cl)ccc21.[H][H]
• InChI: InChI=1S/C27H28ClN7O3S.H2/c1-19(35-10-2-3-20-15-22(28)4-9-25(20)35)27(36)34-13-11-33(12-14-34)23-5-7-24(8-6-23)39(37,38)32-26-21(16-29)17-30-18-31-26;/h4-9,15,17-19H,2-3,10-14H2,1H3,(H,30,31,32);1H/t19-;/m0./s1
• InChIKey: OBLPBJKWUXHMIQ-FYZYNONXSA-N
• XLogP: 3.54
• TPSA: 122.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.10
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-cyanopyrimidin-4-yl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-cyanopyrimidin-4-yl)benzenesulfonamide;molecular hydrogen (CID 159945730) is 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-cyanopyrimidin-4-yl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-cyanopyrimidin-4-yl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-cyanopyrimidin-4-yl)benzenesulfonamide;molecular hydrogen is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncncc3C#N)cc2)CC1)N1CCCc2cc(Cl)ccc21.[H][H].

What is the InChIKey of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-cyanopyrimidin-4-yl)benzenesulfonamide;molecular hydrogen?

The InChIKey is OBLPBJKWUXHMIQ-FYZYNONXSA-N. The full InChI is InChI=1S/C27H28ClN7O3S.H2/c1-19(35-10-2-3-20-15-22(28)4-9-25(20)35)27(36)34-13-11-33(12-14-34)23-5-7-24(8-6-23)39(37,38)32-26-21(16-29)17-30-18-31-26;/h4-9,15,17-19H,2-3,10-14H2,1H3,(H,30,31,32);1H/t19-;/m0./s1.

What are the key properties of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-cyanopyrimidin-4-yl)benzenesulfonamide;molecular hydrogen?

4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-cyanopyrimidin-4-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 568.10 g/mol, XLogP of 3.54, 6 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-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-cyanopyrimidin-4-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 159945730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).