3-[8-[[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[3-methoxy-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C56H48F5N9O8S2 — CID 170079628

IUPAC3-[8-[[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[3-methoxy-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cc(-c4cc(S(=O)(=O)Nc5ccc(C(=O)N6CCN(Cc7cccc(F)c7F)CC6)cc5C)c5ncccc5c4)cnc23)ccc1C(=O)N1CCN(C(=O)c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C56H48F5N9O8S2/c1-34-26-37(53(71)68-20-18-67(19-21-68)33-38-7-3-9-44(57)50(38)58)11-15-45(34)66-80(76,77)49-29-39(27-36-8-5-17-62-52(36)49)40-28-35-6-4-10-48(51(35)64-31-40)79(74,75)65-42-13-14-43(47(30-42)78-2)54(72)69-22-24-70(25-23-69)55(73)46-16-12-41(32-63-46)56(59,60)61/h3-17,26-32,65-66H,18-25,33H2,1-2H3
InChIKeyZXPJOSBTLLBJFM-UHFFFAOYSA-N
MW1134.18 g/mol
LogP8.62
Rot. Bonds13

About 3-[8-[[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[3-methoxy-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

3-[8-[[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[3-methoxy-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 170079628) has the molecular formula C56H48F5N9O8S2 and a molecular weight of 1134.18 g/mol. Its IUPAC name is 3-[8-[[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[3-methoxy-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound Name3-[8-[[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[3-methoxy-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID170079628
Molecular FormulaC56H48F5N9O8S2
Molecular Weight1134.18 g/mol
Exact Mass1133.30
IUPAC Name3-[8-[[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[3-methoxy-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cc(-c4cc(S(=O)(=O)Nc5ccc(C(=O)N6CCN(Cc7cccc(F)c7F)CC6)cc5C)c5ncccc5c4)cnc23)ccc1C(=O)N1CCN(C(=O)c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C56H48F5N9O8S2/c1-34-26-37(53(71)68-20-18-67(19-21-68)33-38-7-3-9-44(57)50(38)58)11-15-45(34)66-80(76,77)49-29-39(27-36-8-5-17-62-52(36)49)40-28-35-6-4-10-48(51(35)64-31-40)79(74,75)65-42-13-14-43(47(30-42)78-2)54(72)69-22-24-70(25-23-69)55(73)46-16-12-41(32-63-46)56(59,60)61/h3-17,26-32,65-66H,18-25,33H2,1-2H3
InChIKeyZXPJOSBTLLBJFM-UHFFFAOYSA-N
XLogP8.62
TPSA204.41 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.18
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[8-[[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[3-methoxy-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]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-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[3-methoxy-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of 3-[8-[[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[3-methoxy-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 170079628) is 3-[8-[[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[3-methoxy-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for 3-[8-[[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[3-methoxy-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for 3-[8-[[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[3-methoxy-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1cc(NS(=O)(=O)c2cccc3cc(-c4cc(S(=O)(=O)Nc5ccc(C(=O)N6CCN(Cc7cccc(F)c7F)CC6)cc5C)c5ncccc5c4)cnc23)ccc1C(=O)N1CCN(C(=O)c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-[8-[[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[3-methoxy-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is ZXPJOSBTLLBJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48F5N9O8S2/c1-34-26-37(53(71)68-20-18-67(19-21-68)33-38-7-3-9-44(57)50(38)58)11-15-45(34)66-80(76,77)49-29-39(27-36-8-5-17-62-52(36)49)40-28-35-6-4-10-48(51(35)64-31-40)79(74,75)65-42-13-14-43(47(30-42)78-2)54(72)69-22-24-70(25-23-69)55(73)46-16-12-41(32-63-46)56(59,60)61/h3-17,26-32,65-66H,18-25,33H2,1-2H3.
What are the key properties of 3-[8-[[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[3-methoxy-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
3-[8-[[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[3-methoxy-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 1134.18 g/mol, XLogP of 8.62, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]quinolin-6-yl]-N-[3-methoxy-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 170079628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).