ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate

C18H20N2O4S — CID 120724132

IUPACethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)CNC3)cc1
InChIInChI=1S/C18H20N2O4S/c1-2-24-18(21)14-5-7-17(8-6-14)25(22,23)20-10-13-3-4-15-11-19-12-16(15)9-13/h3-9,19-20H,2,10-12H2,1H3
InChIKeyNKHDTJHUQGVLGP-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.95
Rot. Bonds6

About ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate

ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate (PubChem CID 120724132) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate
PubChem CID120724132
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Nameethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)CNC3)cc1
InChIInChI=1S/C18H20N2O4S/c1-2-24-18(21)14-5-7-17(8-6-14)25(22,23)20-10-13-3-4-15-11-19-12-16(15)9-13/h3-9,19-20H,2,10-12H2,1H3
InChIKeyNKHDTJHUQGVLGP-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-butan-2-yl-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)benzenesulfonamide;hydrochloride
CID 120724244
ethyl 4-[[4-[(dimethylamino)methyl]phenyl]methylsulfamoyl]benzoate
CID 9191366
4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride
CID 120876482
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzenesulfonamide
CID 105357704
methyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate
CID 120723960
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride
CID 120724268
ethyl 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]methyl]benzoate
CID 49456162
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 120724251
N-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421919
methyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-5-ethylfuran-2-carboxylate
CID 120723866
methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)acetate
CID 105357735
methyl N-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)carbamate
CID 105357743

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate?
The IUPAC name of ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate (CID 120724132) is ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate?
The canonical SMILES for ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate is CCOC(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)CNC3)cc1.
What is the InChIKey of ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate?
The InChIKey is NKHDTJHUQGVLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-2-24-18(21)14-5-7-17(8-6-14)25(22,23)20-10-13-3-4-15-11-19-12-16(15)9-13/h3-9,19-20H,2,10-12H2,1H3.
What are the key properties of ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate?
ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate has a molecular weight of 360.44 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 120724132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).