4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-3-pyridinyl)benzenesulfonamide;4-[4-[2-(2-chloro-4-hydroxyanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

C50H62Cl3N11O7S2 — CID 158455336

About 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-3-pyridinyl)benzenesulfonamide;4-[4-[2-(2-chloro-4-hydroxyanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-3-pyridinyl)benzenesulfonamide;4-[4-[2-(2-chloro-4-hydroxyanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (PubChem CID 158455336) has the molecular formula C50H62Cl3N11O7S2 and a molecular weight of 1099.61 g/mol. Its IUPAC name is 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-3-pyridinyl)benzenesulfonamide;4-[4-[2-(2-chloro-4-hydroxyanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-3-pyridinyl)benzenesulfonamide;4-[4-[2-(2-chloro-4-hydroxyanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
• PubChem CID: 158455336
• Molecular Formula: C50H62Cl3N11O7S2
• Molecular Weight: 1099.61 g/mol
• Exact Mass: 1097.33
• IUPAC Name: 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-3-pyridinyl)benzenesulfonamide;4-[4-[2-(2-chloro-4-hydroxyanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
• SMILES: CC(Nc1ccc(O)cc1Cl)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cccnc3Cl)cc2)CC1)N1CCCc2cc(Cl)ccc21.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H29Cl2N5O3S.C23H25ClN6O4S.4H2/c1-19(34-13-3-4-20-18-21(28)6-11-25(20)34)27(35)33-16-14-32(15-17-33)22-7-9-23(10-8-22)38(36,37)31-24-5-2-12-30-26(24)29;1-16(27-21-7-4-18(31)14-20(21)24)23(32)30-12-10-29(11-13-30)17-2-5-19(6-3-17)35(33,34)28-22-8-9-25-15-26-22;;;;/h2,5-12,18-19,31H,3-4,13-17H2,1H3;2-9,14-16,27,31H,10-13H2,1H3,(H,25,26,28);4*1H/t19-;;;;;/m1...../s1
• InChIKey: HEMORLOEOJXOBN-CNSZFBLDSA-N
• XLogP: 8.45
• TPSA: 213.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.61
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-3-pyridinyl)benzenesulfonamide;4-[4-[2-(2-chloro-4-hydroxyanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-3-pyridinyl)benzenesulfonamide;4-[4-[2-(2-chloro-4-hydroxyanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (CID 158455336) is 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-3-pyridinyl)benzenesulfonamide;4-[4-[2-(2-chloro-4-hydroxyanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-3-pyridinyl)benzenesulfonamide;4-[4-[2-(2-chloro-4-hydroxyanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-3-pyridinyl)benzenesulfonamide;4-[4-[2-(2-chloro-4-hydroxyanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is CC(Nc1ccc(O)cc1Cl)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cccnc3Cl)cc2)CC1)N1CCCc2cc(Cl)ccc21.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-3-pyridinyl)benzenesulfonamide;4-[4-[2-(2-chloro-4-hydroxyanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The InChIKey is HEMORLOEOJXOBN-CNSZFBLDSA-N. The full InChI is InChI=1S/C27H29Cl2N5O3S.C23H25ClN6O4S.4H2/c1-19(34-13-3-4-20-18-21(28)6-11-25(20)34)27(35)33-16-14-32(15-17-33)22-7-9-23(10-8-22)38(36,37)31-24-5-2-12-30-26(24)29;1-16(27-21-7-4-18(31)14-20(21)24)23(32)30-12-10-29(11-13-30)17-2-5-19(6-3-17)35(33,34)28-22-8-9-25-15-26-22;;;;/h2,5-12,18-19,31H,3-4,13-17H2,1H3;2-9,14-16,27,31H,10-13H2,1H3,(H,25,26,28);4*1H/t19-;;;;;/m1...../s1.

What are the key properties of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-3-pyridinyl)benzenesulfonamide;4-[4-[2-(2-chloro-4-hydroxyanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-3-pyridinyl)benzenesulfonamide;4-[4-[2-(2-chloro-4-hydroxyanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen has a molecular weight of 1099.61 g/mol, XLogP of 8.45, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-3-pyridinyl)benzenesulfonamide;4-[4-[2-(2-chloro-4-hydroxyanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 158455336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).