3-[8-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C58H52Cl2F2N8O7S2 — CID 170083291

IUPAC3-[8-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCc1cc(C(=O)N2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)ccc1NS(=O)(=O)c1cc(-c2cnc3c(S(=O)(=O)Nc4ccc(C(=O)N5CCN(C(=O)C(C)(C)c6ccc(F)cc6)CC5)cc4F)cccc3c2)cc2cccnc12
InChIInChI=1S/C58H52Cl2F2N8O7S2/c1-36-26-40(55(71)68-20-18-67(19-21-68)35-37-27-45(59)33-46(60)28-37)9-15-49(36)65-79(76,77)52-32-42(29-39-7-5-17-63-54(39)52)43-30-38-6-4-8-51(53(38)64-34-43)78(74,75)66-50-16-10-41(31-48(50)62)56(72)69-22-24-70(25-23-69)57(73)58(2,3)44-11-13-47(61)14-12-44/h4-17,26-34,65-66H,18-25,35H2,1-3H3
InChIKeyMCWKBZLBYUBHFM-UHFFFAOYSA-N
MW1146.14 g/mol
LogP10.17
Rot. Bonds13

About 3-[8-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

3-[8-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 170083291) has the molecular formula C58H52Cl2F2N8O7S2 and a molecular weight of 1146.14 g/mol. Its IUPAC name is 3-[8-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound Name3-[8-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID170083291
Molecular FormulaC58H52Cl2F2N8O7S2
Molecular Weight1146.14 g/mol
Exact Mass1144.27
IUPAC Name3-[8-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCc1cc(C(=O)N2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)ccc1NS(=O)(=O)c1cc(-c2cnc3c(S(=O)(=O)Nc4ccc(C(=O)N5CCN(C(=O)C(C)(C)c6ccc(F)cc6)CC5)cc4F)cccc3c2)cc2cccnc12
InChIInChI=1S/C58H52Cl2F2N8O7S2/c1-36-26-40(55(71)68-20-18-67(19-21-68)35-37-27-45(59)33-46(60)28-37)9-15-49(36)65-79(76,77)52-32-42(29-39-7-5-17-63-54(39)52)43-30-38-6-4-8-51(53(38)64-34-43)78(74,75)66-50-16-10-41(31-48(50)62)56(72)69-22-24-70(25-23-69)57(73)58(2,3)44-11-13-47(61)14-12-44/h4-17,26-34,65-66H,18-25,35H2,1-3H3
InChIKeyMCWKBZLBYUBHFM-UHFFFAOYSA-N
XLogP10.17
TPSA182.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.14
LogP ≤ 510.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[8-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of 3-[8-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 170083291) is 3-[8-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for 3-[8-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for 3-[8-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is Cc1cc(C(=O)N2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)ccc1NS(=O)(=O)c1cc(-c2cnc3c(S(=O)(=O)Nc4ccc(C(=O)N5CCN(C(=O)C(C)(C)c6ccc(F)cc6)CC5)cc4F)cccc3c2)cc2cccnc12.
What is the InChIKey of 3-[8-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is MCWKBZLBYUBHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52Cl2F2N8O7S2/c1-36-26-40(55(71)68-20-18-67(19-21-68)35-37-27-45(59)33-46(60)28-37)9-15-49(36)65-79(76,77)52-32-42(29-39-7-5-17-63-54(39)52)43-30-38-6-4-8-51(53(38)64-34-43)78(74,75)66-50-16-10-41(31-48(50)62)56(72)69-22-24-70(25-23-69)57(73)58(2,3)44-11-13-47(61)14-12-44/h4-17,26-34,65-66H,18-25,35H2,1-3H3.
What are the key properties of 3-[8-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
3-[8-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 1146.14 g/mol, XLogP of 10.17, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 170083291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).