methyl 4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylsulfamoyl]benzoate

C17H21N3O4S — CID 71808359

IUPACmethyl 4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2nn(C)c3c2CCCC3)cc1
InChIInChI=1S/C17H21N3O4S/c1-20-16-6-4-3-5-14(16)15(19-20)11-18-25(22,23)13-9-7-12(8-10-13)17(21)24-2/h7-10,18H,3-6,11H2,1-2H3
InChIKeyBGVDLVDJTVRJKP-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.56
Rot. Bonds5

About methyl 4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylsulfamoyl]benzoate

methyl 4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylsulfamoyl]benzoate (PubChem CID 71808359) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylsulfamoyl]benzoate
PubChem CID71808359
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Namemethyl 4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2nn(C)c3c2CCCC3)cc1
InChIInChI=1S/C17H21N3O4S/c1-20-16-6-4-3-5-14(16)15(19-20)11-18-25(22,23)13-9-7-12(8-10-13)17(21)24-2/h7-10,18H,3-6,11H2,1-2H3
InChIKeyBGVDLVDJTVRJKP-UHFFFAOYSA-N
XLogP1.56
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylsulfamoyl]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 methyl 4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylsulfamoyl]benzoate (CID 71808359) is methyl 4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCc2nn(C)c3c2CCCC3)cc1.
What is the InChIKey of methyl 4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylsulfamoyl]benzoate?
The InChIKey is BGVDLVDJTVRJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-20-16-6-4-3-5-14(16)15(19-20)11-18-25(22,23)13-9-7-12(8-10-13)17(21)24-2/h7-10,18H,3-6,11H2,1-2H3.
What are the key properties of methyl 4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylsulfamoyl]benzoate?
methyl 4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylsulfamoyl]benzoate has a molecular weight of 363.44 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylsulfamoyl]benzoate is sourced from PubChem (CID 71808359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).