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

C17H21ClN2O4S2 — CID 120724268

IUPACN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NCc1ccc2c(c1)CNC2.Cl
InChIInChI=1S/C17H20N2O4S2.ClH/c1-12-3-6-16(24(2,20)21)8-17(12)25(22,23)19-9-13-4-5-14-10-18-11-15(14)7-13;/h3-8,18-19H,9-11H2,1-2H3;1H
InChIKeyNSTBXDZYUBTWKF-UHFFFAOYSA-N
MW416.95 g/mol
LogP1.90
Rot. Bonds5

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

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride (PubChem CID 120724268) has the molecular formula C17H21ClN2O4S2 and a molecular weight of 416.95 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride
PubChem CID120724268
Molecular FormulaC17H21ClN2O4S2
Molecular Weight416.95 g/mol
Exact Mass416.06
IUPAC NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NCc1ccc2c(c1)CNC2.Cl
InChIInChI=1S/C17H20N2O4S2.ClH/c1-12-3-6-16(24(2,20)21)8-17(12)25(22,23)19-9-13-4-5-14-10-18-11-15(14)7-13;/h3-8,18-19H,9-11H2,1-2H3;1H
InChIKeyNSTBXDZYUBTWKF-UHFFFAOYSA-N
XLogP1.90
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 120724230
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)-4-methyl-3-nitrobenzenesulfonamide
CID 120724251
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 120723855
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzenesulfonamide
CID 105357704
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
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 105357708
N-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421919
ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate
CID 120724132
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 120724318
5-methylsulfonyl-2,3-dihydro-1H-isoindole
CID 122493957

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride (CID 120724268) is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride is Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NCc1ccc2c(c1)CNC2.Cl.
What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride?
The InChIKey is NSTBXDZYUBTWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2.ClH/c1-12-3-6-16(24(2,20)21)8-17(12)25(22,23)19-9-13-4-5-14-10-18-11-15(14)7-13;/h3-8,18-19H,9-11H2,1-2H3;1H.
What are the key properties of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride?
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride has a molecular weight of 416.95 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120724268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).