methyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate

C20H24N2O6S2 — CID 71796561

IUPACmethyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate
SMILESCCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(C(=O)OC)cc3)cc2C1
InChIInChI=1S/C20H24N2O6S2/c1-3-12-29(24,25)22-11-10-15-4-7-18(13-17(15)14-22)21-30(26,27)19-8-5-16(6-9-19)20(23)28-2/h4-9,13,21H,3,10-12,14H2,1-2H3
InChIKeyIWHGCUBZMKTSMF-UHFFFAOYSA-N
MW452.55 g/mol
LogP2.37
Rot. Bonds7

About methyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate

methyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate (PubChem CID 71796561) has the molecular formula C20H24N2O6S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is methyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate
PubChem CID71796561
Molecular FormulaC20H24N2O6S2
Molecular Weight452.55 g/mol
Exact Mass452.11
IUPAC Namemethyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate
SMILESCCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(C(=O)OC)cc3)cc2C1
InChIInChI=1S/C20H24N2O6S2/c1-3-12-29(24,25)22-11-10-15-4-7-18(13-17(15)14-22)21-30(26,27)19-8-5-16(6-9-19)20(23)28-2/h4-9,13,21H,3,10-12,14H2,1-2H3
InChIKeyIWHGCUBZMKTSMF-UHFFFAOYSA-N
XLogP2.37
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate (CID 71796561) is methyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate is CCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(C(=O)OC)cc3)cc2C1.
What is the InChIKey of methyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate?
The InChIKey is IWHGCUBZMKTSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S2/c1-3-12-29(24,25)22-11-10-15-4-7-18(13-17(15)14-22)21-30(26,27)19-8-5-16(6-9-19)20(23)28-2/h4-9,13,21H,3,10-12,14H2,1-2H3.
What are the key properties of methyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate?
methyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate has a molecular weight of 452.55 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate is sourced from PubChem (CID 71796561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).