N-[3-[3-[4-[[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-quinolin-5-ylpyrazol-5-yl]-4-tert-butyl-2-fluorobenzenesulfonamide

C46H46FN9O4S2 — CID 123525236

IUPACN-[3-[3-[4-[[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-quinolin-5-ylpyrazol-5-yl]-4-tert-butyl-2-fluorobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(C(C)(C)CCc3cc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4F)n(-c4cccc5ncccc45)n3)cc2)n(-c2cccc3nc(N)ccc23)n1
InChIInChI=1S/C46H46FN9O4S2/c1-29-26-43(55(51-29)40-14-8-12-38-35(40)20-22-42(48)50-38)53-61(57,58)33-18-15-30(16-19-33)46(5,6)24-23-32-28-44(56(52-32)39-13-7-11-37-34(39)10-9-25-49-37)54-62(59,60)41-21-17-31(27-36(41)47)45(2,3)4/h7-22,25-28,53-54H,23-24H2,1-6H3,(H2,48,50)
InChIKeyOIFLKGHDTZNZFK-UHFFFAOYSA-N
MW872.07 g/mol
LogP8.99
Rot. Bonds12

About N-[3-[3-[4-[[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-quinolin-5-ylpyrazol-5-yl]-4-tert-butyl-2-fluorobenzenesulfonamide

N-[3-[3-[4-[[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-quinolin-5-ylpyrazol-5-yl]-4-tert-butyl-2-fluorobenzenesulfonamide (PubChem CID 123525236) has the molecular formula C46H46FN9O4S2 and a molecular weight of 872.07 g/mol. Its IUPAC name is N-[3-[3-[4-[[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-quinolin-5-ylpyrazol-5-yl]-4-tert-butyl-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[4-[[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-quinolin-5-ylpyrazol-5-yl]-4-tert-butyl-2-fluorobenzenesulfonamide
PubChem CID123525236
Molecular FormulaC46H46FN9O4S2
Molecular Weight872.07 g/mol
Exact Mass871.31
IUPAC NameN-[3-[3-[4-[[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-quinolin-5-ylpyrazol-5-yl]-4-tert-butyl-2-fluorobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(C(C)(C)CCc3cc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4F)n(-c4cccc5ncccc45)n3)cc2)n(-c2cccc3nc(N)ccc23)n1
InChIInChI=1S/C46H46FN9O4S2/c1-29-26-43(55(51-29)40-14-8-12-38-35(40)20-22-42(48)50-38)53-61(57,58)33-18-15-30(16-19-33)46(5,6)24-23-32-28-44(56(52-32)39-13-7-11-37-34(39)10-9-25-49-37)54-62(59,60)41-21-17-31(27-36(41)47)45(2,3)4/h7-22,25-28,53-54H,23-24H2,1-6H3,(H2,48,50)
InChIKeyOIFLKGHDTZNZFK-UHFFFAOYSA-N
XLogP8.99
TPSA179.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.07
LogP ≤ 58.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-quinolin-5-ylpyrazol-5-yl]-4-tert-butyl-2-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[3-[4-[[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-quinolin-5-ylpyrazol-5-yl]-4-tert-butyl-2-fluorobenzenesulfonamide (CID 123525236) is N-[3-[3-[4-[[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-quinolin-5-ylpyrazol-5-yl]-4-tert-butyl-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[3-[4-[[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-quinolin-5-ylpyrazol-5-yl]-4-tert-butyl-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[3-[4-[[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-quinolin-5-ylpyrazol-5-yl]-4-tert-butyl-2-fluorobenzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)CCc3cc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4F)n(-c4cccc5ncccc45)n3)cc2)n(-c2cccc3nc(N)ccc23)n1.
What is the InChIKey of N-[3-[3-[4-[[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-quinolin-5-ylpyrazol-5-yl]-4-tert-butyl-2-fluorobenzenesulfonamide?
The InChIKey is OIFLKGHDTZNZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46FN9O4S2/c1-29-26-43(55(51-29)40-14-8-12-38-35(40)20-22-42(48)50-38)53-61(57,58)33-18-15-30(16-19-33)46(5,6)24-23-32-28-44(56(52-32)39-13-7-11-37-34(39)10-9-25-49-37)54-62(59,60)41-21-17-31(27-36(41)47)45(2,3)4/h7-22,25-28,53-54H,23-24H2,1-6H3,(H2,48,50).
What are the key properties of N-[3-[3-[4-[[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-quinolin-5-ylpyrazol-5-yl]-4-tert-butyl-2-fluorobenzenesulfonamide?
N-[3-[3-[4-[[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-quinolin-5-ylpyrazol-5-yl]-4-tert-butyl-2-fluorobenzenesulfonamide has a molecular weight of 872.07 g/mol, XLogP of 8.99, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-[[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]sulfamoyl]phenyl]-3-methylbutyl]-1-quinolin-5-ylpyrazol-5-yl]-4-tert-butyl-2-fluorobenzenesulfonamide is sourced from PubChem (CID 123525236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).