N-[[3-(2-acetamidoethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide

C25H24FN5O4S — CID 58138848

IUPACN-[[3-(2-acetamidoethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide
SMILESCC(=O)NCCNS(=O)(=O)c1cccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)c1
InChIInChI=1S/C25H24FN5O4S/c1-17(32)27-12-13-30-36(34,35)21-5-2-4-18(14-21)15-28-25(33)22-6-3-7-24-23(22)16-29-31(24)20-10-8-19(26)9-11-20/h2-11,14,16,30H,12-13,15H2,1H3,(H,27,32)(H,28,33)
InChIKeyOSAGHIIETYEXSA-UHFFFAOYSA-N
MW509.56 g/mol
LogP2.51
Rot. Bonds9

About N-[[3-(2-acetamidoethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide

N-[[3-(2-acetamidoethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide (PubChem CID 58138848) has the molecular formula C25H24FN5O4S and a molecular weight of 509.56 g/mol. Its IUPAC name is N-[[3-(2-acetamidoethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(2-acetamidoethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide
PubChem CID58138848
Molecular FormulaC25H24FN5O4S
Molecular Weight509.56 g/mol
Exact Mass509.15
IUPAC NameN-[[3-(2-acetamidoethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide
SMILESCC(=O)NCCNS(=O)(=O)c1cccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)c1
InChIInChI=1S/C25H24FN5O4S/c1-17(32)27-12-13-30-36(34,35)21-5-2-4-18(14-21)15-28-25(33)22-6-3-7-24-23(22)16-29-31(24)20-10-8-19(26)9-11-20/h2-11,14,16,30H,12-13,15H2,1H3,(H,27,32)(H,28,33)
InChIKeyOSAGHIIETYEXSA-UHFFFAOYSA-N
XLogP2.51
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-acetamidoethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide?
The IUPAC name of N-[[3-(2-acetamidoethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide (CID 58138848) is N-[[3-(2-acetamidoethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide.
What is the SMILES notation for N-[[3-(2-acetamidoethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide?
The canonical SMILES for N-[[3-(2-acetamidoethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide is CC(=O)NCCNS(=O)(=O)c1cccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)c1.
What is the InChIKey of N-[[3-(2-acetamidoethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide?
The InChIKey is OSAGHIIETYEXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4S/c1-17(32)27-12-13-30-36(34,35)21-5-2-4-18(14-21)15-28-25(33)22-6-3-7-24-23(22)16-29-31(24)20-10-8-19(26)9-11-20/h2-11,14,16,30H,12-13,15H2,1H3,(H,27,32)(H,28,33).
What are the key properties of N-[[3-(2-acetamidoethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide?
N-[[3-(2-acetamidoethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide has a molecular weight of 509.56 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-acetamidoethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide is sourced from PubChem (CID 58138848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).