4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide;methyl N-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamate

C46H56F2N8O8S2 — CID 161493900

About 4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide;methyl N-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamate

4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide;methyl N-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamate (PubChem CID 161493900) has the molecular formula C46H56F2N8O8S2 and a molecular weight of 951.13 g/mol. Its IUPAC name is 4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide;methyl N-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamate.

Molecular Properties

• Compound Name: 4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide;methyl N-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamate
• PubChem CID: 161493900
• Molecular Formula: C46H56F2N8O8S2
• Molecular Weight: 951.13 g/mol
• Exact Mass: 950.36
• IUPAC Name: 4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide;methyl N-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamate
• SMILES: COC(=O)NS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H](C)N3CCCc4cc(F)ccc43)CC2)cc1.C[C@H](C(=O)N1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)N1CCCc2cc(F)ccc21
• InChI: InChI=1S/C24H29FN4O5S.C22H27FN4O3S/c1-17(29-11-3-4-18-16-19(25)5-10-22(18)29)23(30)28-14-12-27(13-15-28)20-6-8-21(9-7-20)35(32,33)26-24(31)34-2;1-16(27-10-2-3-17-15-18(23)4-9-21(17)27)22(28)26-13-11-25(12-14-26)19-5-7-20(8-6-19)31(24,29)30/h5-10,16-17H,3-4,11-15H2,1-2H3,(H,26,31);4-9,15-16H,2-3,10-14H2,1H3,(H2,24,29,30)/t17-;16-/m11/s1
• InChIKey: WFYKQMPGCPDATE-IWOKJYGASA-N
• XLogP: 4.32
• TPSA: 186.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.13
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide;methyl N-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamate?

The IUPAC name of 4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide;methyl N-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamate (CID 161493900) is 4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide;methyl N-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamate.

What is the SMILES notation for 4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide;methyl N-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamate?

The canonical SMILES for 4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide;methyl N-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamate is COC(=O)NS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H](C)N3CCCc4cc(F)ccc43)CC2)cc1.C[C@H](C(=O)N1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)N1CCCc2cc(F)ccc21.

What is the InChIKey of 4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide;methyl N-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamate?

The InChIKey is WFYKQMPGCPDATE-IWOKJYGASA-N. The full InChI is InChI=1S/C24H29FN4O5S.C22H27FN4O3S/c1-17(29-11-3-4-18-16-19(25)5-10-22(18)29)23(30)28-14-12-27(13-15-28)20-6-8-21(9-7-20)35(32,33)26-24(31)34-2;1-16(27-10-2-3-17-15-18(23)4-9-21(17)27)22(28)26-13-11-25(12-14-26)19-5-7-20(8-6-19)31(24,29)30/h5-10,16-17H,3-4,11-15H2,1-2H3,(H,26,31);4-9,15-16H,2-3,10-14H2,1H3,(H2,24,29,30)/t17-;16-/m11/s1.

What are the key properties of 4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide;methyl N-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamate?

4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide;methyl N-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamate has a molecular weight of 951.13 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide;methyl N-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 161493900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).