ethyl 4-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]methyl]benzoate

C26H28N4O5S — CID 177065731

IUPACethyl 4-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)n2)cc1
InChIInChI=1S/C26H28N4O5S/c1-2-35-25(31)18-11-9-17(10-12-18)16-30-14-13-23(28-30)36(33,34)29-26(32)27-24-21-7-3-5-19(21)15-20-6-4-8-22(20)24/h9-15H,2-8,16H2,1H3,(H2,27,29,32)
InChIKeyFBLYQXMXDLXMIU-UHFFFAOYSA-N
MW508.60 g/mol
LogP3.60
Rot. Bonds7

About ethyl 4-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]methyl]benzoate

ethyl 4-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]methyl]benzoate (PubChem CID 177065731) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is ethyl 4-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]methyl]benzoate
PubChem CID177065731
Molecular FormulaC26H28N4O5S
Molecular Weight508.60 g/mol
Exact Mass508.18
IUPAC Nameethyl 4-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)n2)cc1
InChIInChI=1S/C26H28N4O5S/c1-2-35-25(31)18-11-9-17(10-12-18)16-30-14-13-23(28-30)36(33,34)29-26(32)27-24-21-7-3-5-19(21)15-20-6-4-8-22(20)24/h9-15H,2-8,16H2,1H3,(H2,27,29,32)
InChIKeyFBLYQXMXDLXMIU-UHFFFAOYSA-N
XLogP3.60
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]methyl]benzoate (CID 177065731) is ethyl 4-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]methyl]benzoate is CCOC(=O)c1ccc(Cn2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)n2)cc1.
What is the InChIKey of ethyl 4-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]methyl]benzoate?
The InChIKey is FBLYQXMXDLXMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-2-35-25(31)18-11-9-17(10-12-18)16-30-14-13-23(28-30)36(33,34)29-26(32)27-24-21-7-3-5-19(21)15-20-6-4-8-22(20)24/h9-15H,2-8,16H2,1H3,(H2,27,29,32).
What are the key properties of ethyl 4-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]methyl]benzoate?
ethyl 4-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]methyl]benzoate has a molecular weight of 508.60 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 177065731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).