N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-ethoxyethanesulfonamide;hydrochloride

C13H21ClN2O3S — CID 120724098

IUPACN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-ethoxyethanesulfonamide;hydrochloride
SMILESCCOCCS(=O)(=O)NCc1ccc2c(c1)CNC2.Cl
InChIInChI=1S/C13H20N2O3S.ClH/c1-2-18-5-6-19(16,17)15-8-11-3-4-12-9-14-10-13(12)7-11;/h3-4,7,14-15H,2,5-6,8-10H2,1H3;1H
InChIKeyUFICWMJXWOVCCL-UHFFFAOYSA-N
MW320.84 g/mol
LogP1.17
Rot. Bonds7

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

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-ethoxyethanesulfonamide;hydrochloride (PubChem CID 120724098) has the molecular formula C13H21ClN2O3S and a molecular weight of 320.84 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-ethoxyethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-ethoxyethanesulfonamide;hydrochloride
PubChem CID120724098
Molecular FormulaC13H21ClN2O3S
Molecular Weight320.84 g/mol
Exact Mass320.10
IUPAC NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-ethoxyethanesulfonamide;hydrochloride
SMILESCCOCCS(=O)(=O)NCc1ccc2c(c1)CNC2.Cl
InChIInChI=1S/C13H20N2O3S.ClH/c1-2-18-5-6-19(16,17)15-8-11-3-4-12-9-14-10-13(12)7-11;/h3-4,7,14-15H,2,5-6,8-10H2,1H3;1H
InChIKeyUFICWMJXWOVCCL-UHFFFAOYSA-N
XLogP1.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)acetate
CID 105357735
N-[[4-(aminomethyl)phenyl]methyl]-2-ethoxyethanesulfonamide
CID 63245940
1-(3,4-dichlorophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)methanesulfonamide;hydrochloride
CID 120724178
methyl N-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)carbamate
CID 105357743
methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoylmethyl)benzoate
CID 120724118
5-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]-2,3-dihydro-1H-isoindole
CID 105357723
ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate
CID 120724132
4-butan-2-yl-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)benzenesulfonamide;hydrochloride
CID 120724244
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)azepane-1-sulfonamide;hydrochloride
CID 120724137
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,6-dimethoxybenzenesulfonamide
CID 120724219
4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride
CID 120876482
4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 120724230

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-ethoxyethanesulfonamide;hydrochloride?
The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-ethoxyethanesulfonamide;hydrochloride (CID 120724098) is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-ethoxyethanesulfonamide;hydrochloride.
What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-ethoxyethanesulfonamide;hydrochloride?
The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-ethoxyethanesulfonamide;hydrochloride is CCOCCS(=O)(=O)NCc1ccc2c(c1)CNC2.Cl.
What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-ethoxyethanesulfonamide;hydrochloride?
The InChIKey is UFICWMJXWOVCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S.ClH/c1-2-18-5-6-19(16,17)15-8-11-3-4-12-9-14-10-13(12)7-11;/h3-4,7,14-15H,2,5-6,8-10H2,1H3;1H.
What are the key properties of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-ethoxyethanesulfonamide;hydrochloride?
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-ethoxyethanesulfonamide;hydrochloride has a molecular weight of 320.84 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-ethoxyethanesulfonamide;hydrochloride is sourced from PubChem (CID 120724098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).