4-tert-butyl-3-fluoro-N-[3-[3-methyl-3-[4-[[5-methyl-2-(2-methylquinolin-4-yl)pyrazol-3-yl]sulfamoyl]phenyl]butyl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide

C47H47FN8O4S2 — CID 123712338

IUPAC4-tert-butyl-3-fluoro-N-[3-[3-methyl-3-[4-[[5-methyl-2-(2-methylquinolin-4-yl)pyrazol-3-yl]sulfamoyl]phenyl]butyl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide
SMILESCc1cc(-n2nc(C)cc2NS(=O)(=O)c2ccc(C(C)(C)CCc3cc(NS(=O)(=O)c4ccc(C(C)(C)C)c(F)c4)n(-c4cccc5ncccc45)n3)cc2)c2ccccc2n1
InChIInChI=1S/C47H47FN8O4S2/c1-30-26-43(37-12-8-9-14-41(37)50-30)56-44(27-31(2)51-56)53-61(57,58)34-19-17-32(18-20-34)47(6,7)24-23-33-28-45(55(52-33)42-16-10-15-40-36(42)13-11-25-49-40)54-62(59,60)35-21-22-38(39(48)29-35)46(3,4)5/h8-22,25-29,53-54H,23-24H2,1-7H3
InChIKeyVPPZCVUUXGDYRZ-UHFFFAOYSA-N
MW871.08 g/mol
LogP9.72
Rot. Bonds12

About 4-tert-butyl-3-fluoro-N-[3-[3-methyl-3-[4-[[5-methyl-2-(2-methylquinolin-4-yl)pyrazol-3-yl]sulfamoyl]phenyl]butyl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide

4-tert-butyl-3-fluoro-N-[3-[3-methyl-3-[4-[[5-methyl-2-(2-methylquinolin-4-yl)pyrazol-3-yl]sulfamoyl]phenyl]butyl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide (PubChem CID 123712338) has the molecular formula C47H47FN8O4S2 and a molecular weight of 871.08 g/mol. Its IUPAC name is 4-tert-butyl-3-fluoro-N-[3-[3-methyl-3-[4-[[5-methyl-2-(2-methylquinolin-4-yl)pyrazol-3-yl]sulfamoyl]phenyl]butyl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-3-fluoro-N-[3-[3-methyl-3-[4-[[5-methyl-2-(2-methylquinolin-4-yl)pyrazol-3-yl]sulfamoyl]phenyl]butyl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide
PubChem CID123712338
Molecular FormulaC47H47FN8O4S2
Molecular Weight871.08 g/mol
Exact Mass870.31
IUPAC Name4-tert-butyl-3-fluoro-N-[3-[3-methyl-3-[4-[[5-methyl-2-(2-methylquinolin-4-yl)pyrazol-3-yl]sulfamoyl]phenyl]butyl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide
SMILESCc1cc(-n2nc(C)cc2NS(=O)(=O)c2ccc(C(C)(C)CCc3cc(NS(=O)(=O)c4ccc(C(C)(C)C)c(F)c4)n(-c4cccc5ncccc45)n3)cc2)c2ccccc2n1
InChIInChI=1S/C47H47FN8O4S2/c1-30-26-43(37-12-8-9-14-41(37)50-30)56-44(27-31(2)51-56)53-61(57,58)34-19-17-32(18-20-34)47(6,7)24-23-33-28-45(55(52-33)42-16-10-15-40-36(42)13-11-25-49-40)54-62(59,60)35-21-22-38(39(48)29-35)46(3,4)5/h8-22,25-29,53-54H,23-24H2,1-7H3
InChIKeyVPPZCVUUXGDYRZ-UHFFFAOYSA-N
XLogP9.72
TPSA153.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.08
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-fluoro-N-[3-[3-methyl-3-[4-[[5-methyl-2-(2-methylquinolin-4-yl)pyrazol-3-yl]sulfamoyl]phenyl]butyl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-3-fluoro-N-[3-[3-methyl-3-[4-[[5-methyl-2-(2-methylquinolin-4-yl)pyrazol-3-yl]sulfamoyl]phenyl]butyl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide (CID 123712338) is 4-tert-butyl-3-fluoro-N-[3-[3-methyl-3-[4-[[5-methyl-2-(2-methylquinolin-4-yl)pyrazol-3-yl]sulfamoyl]phenyl]butyl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-3-fluoro-N-[3-[3-methyl-3-[4-[[5-methyl-2-(2-methylquinolin-4-yl)pyrazol-3-yl]sulfamoyl]phenyl]butyl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-3-fluoro-N-[3-[3-methyl-3-[4-[[5-methyl-2-(2-methylquinolin-4-yl)pyrazol-3-yl]sulfamoyl]phenyl]butyl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide is Cc1cc(-n2nc(C)cc2NS(=O)(=O)c2ccc(C(C)(C)CCc3cc(NS(=O)(=O)c4ccc(C(C)(C)C)c(F)c4)n(-c4cccc5ncccc45)n3)cc2)c2ccccc2n1.
What is the InChIKey of 4-tert-butyl-3-fluoro-N-[3-[3-methyl-3-[4-[[5-methyl-2-(2-methylquinolin-4-yl)pyrazol-3-yl]sulfamoyl]phenyl]butyl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide?
The InChIKey is VPPZCVUUXGDYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47FN8O4S2/c1-30-26-43(37-12-8-9-14-41(37)50-30)56-44(27-31(2)51-56)53-61(57,58)34-19-17-32(18-20-34)47(6,7)24-23-33-28-45(55(52-33)42-16-10-15-40-36(42)13-11-25-49-40)54-62(59,60)35-21-22-38(39(48)29-35)46(3,4)5/h8-22,25-29,53-54H,23-24H2,1-7H3.
What are the key properties of 4-tert-butyl-3-fluoro-N-[3-[3-methyl-3-[4-[[5-methyl-2-(2-methylquinolin-4-yl)pyrazol-3-yl]sulfamoyl]phenyl]butyl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide?
4-tert-butyl-3-fluoro-N-[3-[3-methyl-3-[4-[[5-methyl-2-(2-methylquinolin-4-yl)pyrazol-3-yl]sulfamoyl]phenyl]butyl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide has a molecular weight of 871.08 g/mol, XLogP of 9.72, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-fluoro-N-[3-[3-methyl-3-[4-[[5-methyl-2-(2-methylquinolin-4-yl)pyrazol-3-yl]sulfamoyl]phenyl]butyl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 123712338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).