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

C12H16N2O4S — CID 105357735

IUPACmethyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)acetate
SMILESCOC(=O)CS(=O)(=O)NCc1ccc2c(c1)CNC2
InChIInChI=1S/C12H16N2O4S/c1-18-12(15)8-19(16,17)14-5-9-2-3-10-6-13-7-11(10)4-9/h2-4,13-14H,5-8H2,1H3
InChIKeyAFUCKVQQKZRMAR-UHFFFAOYSA-N
MW284.34 g/mol
LogP-0.12
Rot. Bonds5

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

methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)acetate (PubChem CID 105357735) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)acetate
PubChem CID105357735
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Namemethyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)acetate
SMILESCOC(=O)CS(=O)(=O)NCc1ccc2c(c1)CNC2
InChIInChI=1S/C12H16N2O4S/c1-18-12(15)8-19(16,17)14-5-9-2-3-10-6-13-7-11(10)4-9/h2-4,13-14H,5-8H2,1H3
InChIKeyAFUCKVQQKZRMAR-UHFFFAOYSA-N
XLogP-0.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-(2-butylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide
CID 24958809
N-butyl-1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)methanesulfonamide
CID 60156784
N-cyclopentyl-1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)methanesulfonamide
CID 60156785
1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-N-octylmethanesulfonamide
CID 60156786
N-benzyl-1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)methanesulfonamide
CID 60156787
1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-N-(2-phenylethyl)methanesulfonamide
CID 60156789
1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-N-(2-methylpropyl)methanesulfonamide
CID 60160209
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 105357703
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-fluoropropane-1-sulfonamide
CID 120723970
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-(4-fluorophenyl)methanesulfonamide
CID 120723996
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-(3-fluorophenyl)methanesulfonamide
CID 120724289
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4,4,4-trifluorobutane-1-sulfonamide;hydrochloride
CID 120876507

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)acetate?
The IUPAC name of methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)acetate (CID 105357735) is methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)acetate.
What is the SMILES notation for methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)acetate?
The canonical SMILES for methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)acetate is COC(=O)CS(=O)(=O)NCc1ccc2c(c1)CNC2.
What is the InChIKey of methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)acetate?
The InChIKey is AFUCKVQQKZRMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-18-12(15)8-19(16,17)14-5-9-2-3-10-6-13-7-11(10)4-9/h2-4,13-14H,5-8H2,1H3.
What are the key properties of methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)acetate?
methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)acetate has a molecular weight of 284.34 g/mol, XLogP of -0.12, 5 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-ylmethylsulfamoyl)acetate is sourced from PubChem (CID 105357735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).