methyl 4-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]benzoate

C22H24N4O4S — CID 72718545

IUPACmethyl 4-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCn2nc(-c3ccccn3)c3c2CCCC3)cc1
InChIInChI=1S/C22H24N4O4S/c1-30-22(27)16-9-11-17(12-10-16)31(28,29)24-14-15-26-20-8-3-2-6-18(20)21(25-26)19-7-4-5-13-23-19/h4-5,7,9-13,24H,2-3,6,8,14-15H2,1H3
InChIKeyPKWWGQULAFEHMW-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.59
Rot. Bonds7

About methyl 4-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]benzoate

methyl 4-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]benzoate (PubChem CID 72718545) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is methyl 4-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]benzoate
PubChem CID72718545
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Namemethyl 4-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCn2nc(-c3ccccn3)c3c2CCCC3)cc1
InChIInChI=1S/C22H24N4O4S/c1-30-22(27)16-9-11-17(12-10-16)31(28,29)24-14-15-26-20-8-3-2-6-18(20)21(25-26)19-7-4-5-13-23-19/h4-5,7,9-13,24H,2-3,6,8,14-15H2,1H3
InChIKeyPKWWGQULAFEHMW-UHFFFAOYSA-N
XLogP2.59
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]benzoate (CID 72718545) is methyl 4-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCCn2nc(-c3ccccn3)c3c2CCCC3)cc1.
What is the InChIKey of methyl 4-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]benzoate?
The InChIKey is PKWWGQULAFEHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-30-22(27)16-9-11-17(12-10-16)31(28,29)24-14-15-26-20-8-3-2-6-18(20)21(25-26)19-7-4-5-13-23-19/h4-5,7,9-13,24H,2-3,6,8,14-15H2,1H3.
What are the key properties of methyl 4-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]benzoate?
methyl 4-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]benzoate has a molecular weight of 440.53 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]benzoate is sourced from PubChem (CID 72718545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).