4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-5-fluoropyrimidin-4-yl)benzenesulfonamide

C₂₆H₂₇Cl₂FN₆O₃S — CID 59465961

About 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-5-fluoropyrimidin-4-yl)benzenesulfonamide

4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-5-fluoropyrimidin-4-yl)benzenesulfonamide (PubChem CID 59465961) has the molecular formula C₂₆H₂₇Cl₂FN₆O₃S and a molecular weight of 593.51 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-5-fluoropyrimidin-4-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-5-fluoropyrimidin-4-yl)benzenesulfonamide
• PubChem CID: 59465961
• Molecular Formula: C₂₆H₂₇Cl₂FN₆O₃S
• Molecular Weight: 593.51 g/mol
• Exact Mass: 592.12
• IUPAC Name: 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-5-fluoropyrimidin-4-yl)benzenesulfonamide
• SMILES: C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nc(Cl)ncc3F)cc2)CC1)N1CCCc2cc(Cl)ccc21
• InChI: InChI=1S/C26H27Cl2FN6O3S/c1-17(35-10-2-3-18-15-19(27)4-9-23(18)35)25(36)34-13-11-33(12-14-34)20-5-7-21(8-6-20)39(37,38)32-24-22(29)16-30-26(28)31-24/h4-9,15-17H,2-3,10-14H2,1H3,(H,30,31,32)/t17-/m1/s1
• InChIKey: WIVOKSVGMCJWSS-QGZVFWFLSA-N
• XLogP: 4.21
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.51
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-5-fluoropyrimidin-4-yl)benzenesulfonamide?

The IUPAC name of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-5-fluoropyrimidin-4-yl)benzenesulfonamide (CID 59465961) is 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-5-fluoropyrimidin-4-yl)benzenesulfonamide.

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-5-fluoropyrimidin-4-yl)benzenesulfonamide?

The canonical SMILES for 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-5-fluoropyrimidin-4-yl)benzenesulfonamide is C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nc(Cl)ncc3F)cc2)CC1)N1CCCc2cc(Cl)ccc21.

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-5-fluoropyrimidin-4-yl)benzenesulfonamide?

The InChIKey is WIVOKSVGMCJWSS-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27Cl2FN6O3S/c1-17(35-10-2-3-18-15-19(27)4-9-23(18)35)25(36)34-13-11-33(12-14-34)20-5-7-21(8-6-20)39(37,38)32-24-22(29)16-30-26(28)31-24/h4-9,15-17H,2-3,10-14H2,1H3,(H,30,31,32)/t17-/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-5-fluoropyrimidin-4-yl)benzenesulfonamide?

4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-5-fluoropyrimidin-4-yl)benzenesulfonamide has a molecular weight of 593.51 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-5-fluoropyrimidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 59465961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59465961 — identifiers, structure, computed properties (public domain)

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