methyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate

C18H20N2O5S — CID 120723960

IUPACmethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)CNC3)c(OC)c1
InChIInChI=1S/C18H20N2O5S/c1-24-16-8-13(18(21)25-2)5-6-17(16)26(22,23)20-9-12-3-4-14-10-19-11-15(14)7-12/h3-8,19-20H,9-11H2,1-2H3
InChIKeyIGMFYBPJAAKWFE-UHFFFAOYSA-N
MW376.43 g/mol
LogP1.56
Rot. Bonds6

About methyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate

methyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate (PubChem CID 120723960) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is methyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate
PubChem CID120723960
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Namemethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)CNC3)c(OC)c1
InChIInChI=1S/C18H20N2O5S/c1-24-16-8-13(18(21)25-2)5-6-17(16)26(22,23)20-9-12-3-4-14-10-19-11-15(14)7-12/h3-8,19-20H,9-11H2,1-2H3
InChIKeyIGMFYBPJAAKWFE-UHFFFAOYSA-N
XLogP1.56
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 120724318
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,6-dimethoxybenzenesulfonamide
CID 120724219
methyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-5-ethylfuran-2-carboxylate
CID 120723866
ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate
CID 120724132
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 120723919
methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-methoxybenzoate;hydrochloride
CID 120711512
methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)acetate
CID 105357735
methyl N-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)carbamate
CID 105357743
methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride
CID 120707473
methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoylmethyl)benzoate
CID 120724118
2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120724258
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 105357708

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate?
The IUPAC name of methyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate (CID 120723960) is methyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate.
What is the SMILES notation for methyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate?
The canonical SMILES for methyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate is COC(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)CNC3)c(OC)c1.
What is the InChIKey of methyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate?
The InChIKey is IGMFYBPJAAKWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-24-16-8-13(18(21)25-2)5-6-17(16)26(22,23)20-9-12-3-4-14-10-19-11-15(14)7-12/h3-8,19-20H,9-11H2,1-2H3.
What are the key properties of methyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate?
methyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate has a molecular weight of 376.43 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate is sourced from PubChem (CID 120723960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).