4-tert-butyl-N-[3-[3-[4-[[2-(8-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-(4-methoxyisoquinolin-1-yl)pyrazol-5-yl]benzenesulfonamide

C47H47FN8O5S2 — CID 123634577

IUPAC4-tert-butyl-N-[3-[3-[4-[[2-(8-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-(4-methoxyisoquinolin-1-yl)pyrazol-5-yl]benzenesulfonamide
SMILESCOc1cnc(-n2nc(CCC(C)(C)c3ccc(S(=O)(=O)Nc4cc(C)nn4-c4ccnc5c(F)cccc45)cc3)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc12
InChIInChI=1S/C47H47FN8O5S2/c1-30-27-42(55(51-30)40-24-26-49-44-38(40)13-10-14-39(44)48)53-62(57,58)35-21-17-32(18-22-35)47(5,6)25-23-33-28-43(54-63(59,60)34-19-15-31(16-20-34)46(2,3)4)56(52-33)45-37-12-9-8-11-36(37)41(61-7)29-50-45/h8-22,24,26-29,53-54H,23,25H2,1-7H3
InChIKeyZBSGWFZZUJTPBQ-UHFFFAOYSA-N
MW887.08 g/mol
LogP9.42
Rot. Bonds13

About 4-tert-butyl-N-[3-[3-[4-[[2-(8-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-(4-methoxyisoquinolin-1-yl)pyrazol-5-yl]benzenesulfonamide

4-tert-butyl-N-[3-[3-[4-[[2-(8-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-(4-methoxyisoquinolin-1-yl)pyrazol-5-yl]benzenesulfonamide (PubChem CID 123634577) has the molecular formula C47H47FN8O5S2 and a molecular weight of 887.08 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[3-[4-[[2-(8-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-(4-methoxyisoquinolin-1-yl)pyrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[3-[4-[[2-(8-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-(4-methoxyisoquinolin-1-yl)pyrazol-5-yl]benzenesulfonamide
PubChem CID123634577
Molecular FormulaC47H47FN8O5S2
Molecular Weight887.08 g/mol
Exact Mass886.31
IUPAC Name4-tert-butyl-N-[3-[3-[4-[[2-(8-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-(4-methoxyisoquinolin-1-yl)pyrazol-5-yl]benzenesulfonamide
SMILESCOc1cnc(-n2nc(CCC(C)(C)c3ccc(S(=O)(=O)Nc4cc(C)nn4-c4ccnc5c(F)cccc45)cc3)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc12
InChIInChI=1S/C47H47FN8O5S2/c1-30-27-42(55(51-30)40-24-26-49-44-38(40)13-10-14-39(44)48)53-62(57,58)35-21-17-32(18-22-35)47(5,6)25-23-33-28-43(54-63(59,60)34-19-15-31(16-20-34)46(2,3)4)56(52-33)45-37-12-9-8-11-36(37)41(61-7)29-50-45/h8-22,24,26-29,53-54H,23,25H2,1-7H3
InChIKeyZBSGWFZZUJTPBQ-UHFFFAOYSA-N
XLogP9.42
TPSA162.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.08
LogP ≤ 59.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-tert-butyl-N-[3-[3-[4-[[2-(8-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-(4-methoxyisoquinolin-1-yl)pyrazol-5-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[3-[4-[[2-(8-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-(4-methoxyisoquinolin-1-yl)pyrazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-[3-[4-[[2-(8-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-(4-methoxyisoquinolin-1-yl)pyrazol-5-yl]benzenesulfonamide (CID 123634577) is 4-tert-butyl-N-[3-[3-[4-[[2-(8-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-(4-methoxyisoquinolin-1-yl)pyrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[3-[4-[[2-(8-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-(4-methoxyisoquinolin-1-yl)pyrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-[3-[4-[[2-(8-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-(4-methoxyisoquinolin-1-yl)pyrazol-5-yl]benzenesulfonamide is COc1cnc(-n2nc(CCC(C)(C)c3ccc(S(=O)(=O)Nc4cc(C)nn4-c4ccnc5c(F)cccc45)cc3)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc12.
What is the InChIKey of 4-tert-butyl-N-[3-[3-[4-[[2-(8-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-(4-methoxyisoquinolin-1-yl)pyrazol-5-yl]benzenesulfonamide?
The InChIKey is ZBSGWFZZUJTPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47FN8O5S2/c1-30-27-42(55(51-30)40-24-26-49-44-38(40)13-10-14-39(44)48)53-62(57,58)35-21-17-32(18-22-35)47(5,6)25-23-33-28-43(54-63(59,60)34-19-15-31(16-20-34)46(2,3)4)56(52-33)45-37-12-9-8-11-36(37)41(61-7)29-50-45/h8-22,24,26-29,53-54H,23,25H2,1-7H3.
What are the key properties of 4-tert-butyl-N-[3-[3-[4-[[2-(8-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-(4-methoxyisoquinolin-1-yl)pyrazol-5-yl]benzenesulfonamide?
4-tert-butyl-N-[3-[3-[4-[[2-(8-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-(4-methoxyisoquinolin-1-yl)pyrazol-5-yl]benzenesulfonamide has a molecular weight of 887.08 g/mol, XLogP of 9.42, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[3-[4-[[2-(8-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-(4-methoxyisoquinolin-1-yl)pyrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 123634577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).