methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoylmethyl)benzoate

C18H20N2O4S — CID 120724118

IUPACmethyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoylmethyl)benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)NCc1ccc2c(c1)CNC2
InChIInChI=1S/C18H20N2O4S/c1-24-18(21)17-5-3-2-4-15(17)12-25(22,23)20-9-13-6-7-14-10-19-11-16(14)8-13/h2-8,19-20H,9-12H2,1H3
InChIKeyAYTNBOPOKXCUKE-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.70
Rot. Bonds6

About methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoylmethyl)benzoate

methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoylmethyl)benzoate (PubChem CID 120724118) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoylmethyl)benzoate
PubChem CID120724118
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Namemethyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoylmethyl)benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)NCc1ccc2c(c1)CNC2
InChIInChI=1S/C18H20N2O4S/c1-24-18(21)17-5-3-2-4-15(17)12-25(22,23)20-9-13-6-7-14-10-19-11-16(14)8-13/h2-8,19-20H,9-12H2,1H3
InChIKeyAYTNBOPOKXCUKE-UHFFFAOYSA-N
XLogP1.70
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate
CID 120723960
methyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-5-ethylfuran-2-carboxylate
CID 120723866
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-ethoxyethanesulfonamide;hydrochloride
CID 120724098
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,6-dimethoxybenzenesulfonamide
CID 120724219
1-(3,4-dichlorophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)methanesulfonamide;hydrochloride
CID 120724178
methyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate
CID 141166082
methyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate
CID 126506140
ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate
CID 120724132
methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate
CID 130447377
methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate
CID 119961744

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoylmethyl)benzoate?
The IUPAC name of methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoylmethyl)benzoate (CID 120724118) is methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoylmethyl)benzoate.
What is the SMILES notation for methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoylmethyl)benzoate?
The canonical SMILES for methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoylmethyl)benzoate is COC(=O)c1ccccc1CS(=O)(=O)NCc1ccc2c(c1)CNC2.
What is the InChIKey of methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoylmethyl)benzoate?
The InChIKey is AYTNBOPOKXCUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-24-18(21)17-5-3-2-4-15(17)12-25(22,23)20-9-13-6-7-14-10-19-11-16(14)8-13/h2-8,19-20H,9-12H2,1H3.
What are the key properties of methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoylmethyl)benzoate?
methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoylmethyl)benzoate has a molecular weight of 360.44 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoylmethyl)benzoate is sourced from PubChem (CID 120724118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).