3-[3-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]-4-(methylideneamino)-5-[(Z)-prop-1-enyl]phenyl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C59H56Cl2F2N8O7S2 — CID 170079515

IUPAC3-[3-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]-4-(methylideneamino)-5-[(Z)-prop-1-enyl]phenyl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESC=Nc1c(/C=C\C)cc(-c2cnc3c(S(=O)(=O)Nc4ccc(C(=O)N5CCN(C(=O)C(C)(C)c6ccc(F)cc6)CC5)cc4F)cccc3c2)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1C
InChIInChI=1S/C59H56Cl2F2N8O7S2/c1-6-8-39-30-43(33-53(54(39)64-5)80(77,78)66-50-17-11-41(27-37(50)2)56(72)69-21-19-68(20-22-69)36-38-28-46(60)34-47(61)29-38)44-31-40-9-7-10-52(55(40)65-35-44)79(75,76)67-51-18-12-42(32-49(51)63)57(73)70-23-25-71(26-24-70)58(74)59(3,4)45-13-15-48(62)16-14-45/h6-18,27-35,66-67H,5,19-26,36H2,1-4H3/b8-6-
InChIKeyLOAZEUWGECBVSU-VURMDHGXSA-N
MW1162.18 g/mol
LogP10.98
Rot. Bonds15

About 3-[3-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]-4-(methylideneamino)-5-[(Z)-prop-1-enyl]phenyl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

3-[3-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]-4-(methylideneamino)-5-[(Z)-prop-1-enyl]phenyl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 170079515) has the molecular formula C59H56Cl2F2N8O7S2 and a molecular weight of 1162.18 g/mol. Its IUPAC name is 3-[3-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]-4-(methylideneamino)-5-[(Z)-prop-1-enyl]phenyl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound Name3-[3-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]-4-(methylideneamino)-5-[(Z)-prop-1-enyl]phenyl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID170079515
Molecular FormulaC59H56Cl2F2N8O7S2
Molecular Weight1162.18 g/mol
Exact Mass1160.31
IUPAC Name3-[3-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]-4-(methylideneamino)-5-[(Z)-prop-1-enyl]phenyl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESC=Nc1c(/C=C\C)cc(-c2cnc3c(S(=O)(=O)Nc4ccc(C(=O)N5CCN(C(=O)C(C)(C)c6ccc(F)cc6)CC5)cc4F)cccc3c2)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1C
InChIInChI=1S/C59H56Cl2F2N8O7S2/c1-6-8-39-30-43(33-53(54(39)64-5)80(77,78)66-50-17-11-41(27-37(50)2)56(72)69-21-19-68(20-22-69)36-38-28-46(60)34-47(61)29-38)44-31-40-9-7-10-52(55(40)65-35-44)79(75,76)67-51-18-12-42(32-49(51)63)57(73)70-23-25-71(26-24-70)58(74)59(3,4)45-13-15-48(62)16-14-45/h6-18,27-35,66-67H,5,19-26,36H2,1-4H3/b8-6-
InChIKeyLOAZEUWGECBVSU-VURMDHGXSA-N
XLogP10.98
TPSA181.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.18
LogP ≤ 510.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[3-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]-4-(methylideneamino)-5-[(Z)-prop-1-enyl]phenyl]-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-[3-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]-4-(methylideneamino)-5-[(Z)-prop-1-enyl]phenyl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of 3-[3-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]-4-(methylideneamino)-5-[(Z)-prop-1-enyl]phenyl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 170079515) is 3-[3-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]-4-(methylideneamino)-5-[(Z)-prop-1-enyl]phenyl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for 3-[3-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]-4-(methylideneamino)-5-[(Z)-prop-1-enyl]phenyl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for 3-[3-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]-4-(methylideneamino)-5-[(Z)-prop-1-enyl]phenyl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is C=Nc1c(/C=C\C)cc(-c2cnc3c(S(=O)(=O)Nc4ccc(C(=O)N5CCN(C(=O)C(C)(C)c6ccc(F)cc6)CC5)cc4F)cccc3c2)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1C.
What is the InChIKey of 3-[3-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]-4-(methylideneamino)-5-[(Z)-prop-1-enyl]phenyl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is LOAZEUWGECBVSU-VURMDHGXSA-N. The full InChI is InChI=1S/C59H56Cl2F2N8O7S2/c1-6-8-39-30-43(33-53(54(39)64-5)80(77,78)66-50-17-11-41(27-37(50)2)56(72)69-21-19-68(20-22-69)36-38-28-46(60)34-47(61)29-38)44-31-40-9-7-10-52(55(40)65-35-44)79(75,76)67-51-18-12-42(32-49(51)63)57(73)70-23-25-71(26-24-70)58(74)59(3,4)45-13-15-48(62)16-14-45/h6-18,27-35,66-67H,5,19-26,36H2,1-4H3/b8-6-.
What are the key properties of 3-[3-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]-4-(methylideneamino)-5-[(Z)-prop-1-enyl]phenyl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
3-[3-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]-4-(methylideneamino)-5-[(Z)-prop-1-enyl]phenyl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 1162.18 g/mol, XLogP of 10.98, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]sulfamoyl]-4-(methylideneamino)-5-[(Z)-prop-1-enyl]phenyl]-N-[2-fluoro-4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 170079515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).