4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride

C17H22ClN3O4S2 — CID 120876482

IUPAC4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)CNC3)cc1C.Cl
InChIInChI=1S/C17H21N3O4S2.ClH/c1-12-7-16(5-6-17(12)26(23,24)18-2)25(21,22)20-9-13-3-4-14-10-19-11-15(14)8-13;/h3-8,18-20H,9-11H2,1-2H3;1H
InChIKeyIZUQFZVYMABNTK-UHFFFAOYSA-N
MW431.97 g/mol
LogP1.41
Rot. Bonds6

About 4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride

4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride (PubChem CID 120876482) has the molecular formula C17H22ClN3O4S2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride
PubChem CID120876482
Molecular FormulaC17H22ClN3O4S2
Molecular Weight431.97 g/mol
Exact Mass431.07
IUPAC Name4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)CNC3)cc1C.Cl
InChIInChI=1S/C17H21N3O4S2.ClH/c1-12-7-16(5-6-17(12)26(23,24)18-2)25(21,22)20-9-13-3-4-14-10-19-11-15(14)8-13;/h3-8,18-20H,9-11H2,1-2H3;1H
InChIKeyIZUQFZVYMABNTK-UHFFFAOYSA-N
XLogP1.41
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride with MolForge

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Related Compounds

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride
CID 120724268
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 120723855
4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 120724230
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzenesulfonamide
CID 105357704
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
2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120724258
4-butan-2-yl-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)benzenesulfonamide;hydrochloride
CID 120724244
ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate
CID 120724132
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 105357708
N-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421821
4-(difluoromethoxy)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-fluorobenzenesulfonamide
CID 120876491

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride?
The IUPAC name of 4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride (CID 120876482) is 4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride.
What is the SMILES notation for 4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride?
The canonical SMILES for 4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride is CNS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)CNC3)cc1C.Cl.
What is the InChIKey of 4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride?
The InChIKey is IZUQFZVYMABNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2.ClH/c1-12-7-16(5-6-17(12)26(23,24)18-2)25(21,22)20-9-13-3-4-14-10-19-11-15(14)8-13;/h3-8,18-20H,9-11H2,1-2H3;1H.
What are the key properties of 4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride?
4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride has a molecular weight of 431.97 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride is sourced from PubChem (CID 120876482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).