4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1-cyano-1,3,5-triazin-1-ium-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;4-[4-[2-(5-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C78H90ClF4N18O10S4+ — CID 161266458

About 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1-cyano-1,3,5-triazin-1-ium-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;4-[4-[2-(5-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1-cyano-1,3,5-triazin-1-ium-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;4-[4-[2-(5-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 161266458) has the molecular formula C78H90ClF4N18O10S4+ and a molecular weight of 1679.41 g/mol. Its IUPAC name is 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1-cyano-1,3,5-triazin-1-ium-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;4-[4-[2-(5-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1-cyano-1,3,5-triazin-1-ium-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;4-[4-[2-(5-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 161266458
• Molecular Formula: C78H90ClF4N18O10S4+
• Molecular Weight: 1679.41 g/mol
• Exact Mass: 1677.56
• IUPAC Name: 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1-cyano-1,3,5-triazin-1-ium-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;4-[4-[2-(5-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• SMILES: C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)n3)cc2)CC1)N1CCCc2cc(F)ccc21.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncnc[n+]3C#N)cc2)CC1)N1CCCc2cc(Cl)ccc21.Cc1ccc2c(ccn2CC(=O)N2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C(=O)C2)c1.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C28H29F4N5O3S.C26H27ClN8O3S.C24H23N5O4S2.5H2/c1-19(37-13-3-4-20-18-21(29)7-12-24(20)37)27(38)36-16-14-35(15-17-36)22-8-10-23(11-9-22)41(39,40)34-26-6-2-5-25(33-26)28(30,31)32;1-19(35-10-2-3-20-15-21(27)4-9-24(20)35)25(36)33-13-11-32(12-14-33)22-5-7-23(8-6-22)39(37,38)31-26-30-17-29-18-34(26)16-28;1-17-2-7-21-18(14-17)8-10-27(21)15-22(30)28-11-12-29(23(31)16-28)19-3-5-20(6-4-19)35(32,33)26-24-25-9-13-34-24;;;;;/h2,5-12,18-19H,3-4,13-17H2,1H3,(H,33,34);4-9,15,17-19H,2-3,10-14H2,1H3;2-10,13-14H,11-12,15-16H2,1H3,(H,25,26);5*1H/p+1/t2*19-;;;;;;/m11....../s1
• InChIKey: PUPCQUQOGLZPMK-NPNYVRSYSA-O
• XLogP: 10.88
• TPSA: 316.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1679.41
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', '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-(1-cyano-1,3,5-triazin-1-ium-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;4-[4-[2-(5-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1-cyano-1,3,5-triazin-1-ium-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;4-[4-[2-(5-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 161266458) is 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1-cyano-1,3,5-triazin-1-ium-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;4-[4-[2-(5-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;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-(1-cyano-1,3,5-triazin-1-ium-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;4-[4-[2-(5-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1-cyano-1,3,5-triazin-1-ium-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;4-[4-[2-(5-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)n3)cc2)CC1)N1CCCc2cc(F)ccc21.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncnc[n+]3C#N)cc2)CC1)N1CCCc2cc(Cl)ccc21.Cc1ccc2c(ccn2CC(=O)N2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C(=O)C2)c1.[H][H].[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-(1-cyano-1,3,5-triazin-1-ium-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;4-[4-[2-(5-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The InChIKey is PUPCQUQOGLZPMK-NPNYVRSYSA-O. The full InChI is InChI=1S/C28H29F4N5O3S.C26H27ClN8O3S.C24H23N5O4S2.5H2/c1-19(37-13-3-4-20-18-21(29)7-12-24(20)37)27(38)36-16-14-35(15-17-36)22-8-10-23(11-9-22)41(39,40)34-26-6-2-5-25(33-26)28(30,31)32;1-19(35-10-2-3-20-15-21(27)4-9-24(20)35)25(36)33-13-11-32(12-14-33)22-5-7-23(8-6-22)39(37,38)31-26-30-17-29-18-34(26)16-28;1-17-2-7-21-18(14-17)8-10-27(21)15-22(30)28-11-12-29(23(31)16-28)19-3-5-20(6-4-19)35(32,33)26-24-25-9-13-34-24;;;;;/h2,5-12,18-19H,3-4,13-17H2,1H3,(H,33,34);4-9,15,17-19H,2-3,10-14H2,1H3;2-10,13-14H,11-12,15-16H2,1H3,(H,25,26);5*1H/p+1/t2*19-;;;;;;/m11....../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-(1-cyano-1,3,5-triazin-1-ium-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;4-[4-[2-(5-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1-cyano-1,3,5-triazin-1-ium-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;4-[4-[2-(5-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 1679.41 g/mol, XLogP of 10.88, 18 rotatable bonds, 3 hydrogen bond donors, and 21 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-(1-cyano-1,3,5-triazin-1-ium-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;4-[4-[2-(5-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 161266458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).