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

C17H20BrClN2O2S — CID 120724230

IUPAC4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1cc(S(=O)(=O)NCc2ccc3c(c2)CNC3)c(C)cc1Br.Cl
InChIInChI=1S/C17H19BrN2O2S.ClH/c1-11-6-17(12(2)5-16(11)18)23(21,22)20-8-13-3-4-14-9-19-10-15(14)7-13;/h3-7,19-20H,8-10H2,1-2H3;1H
InChIKeyVEOAWJOKJLAFSG-UHFFFAOYSA-N
MW431.78 g/mol
LogP3.57
Rot. Bonds4

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

4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 120724230) has the molecular formula C17H20BrClN2O2S and a molecular weight of 431.78 g/mol. Its IUPAC name is 4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride
PubChem CID120724230
Molecular FormulaC17H20BrClN2O2S
Molecular Weight431.78 g/mol
Exact Mass430.01
IUPAC Name4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1cc(S(=O)(=O)NCc2ccc3c(c2)CNC3)c(C)cc1Br.Cl
InChIInChI=1S/C17H19BrN2O2S.ClH/c1-11-6-17(12(2)5-16(11)18)23(21,22)20-8-13-3-4-14-9-19-10-15(14)7-13;/h3-7,19-20H,8-10H2,1-2H3;1H
InChIKeyVEOAWJOKJLAFSG-UHFFFAOYSA-N
XLogP3.57
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.78
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120724258
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-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride
CID 120876482
4-bromo-2,5-dimethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 91669643
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 105357708
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzenesulfonamide
CID 105357704
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide
CID 1327872
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 120723910
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 120724251
3-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methoxybenzenesulfonamide
CID 120724277
4-butan-2-yl-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)benzenesulfonamide;hydrochloride
CID 120724244

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride (CID 120724230) is 4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride is Cc1cc(S(=O)(=O)NCc2ccc3c(c2)CNC3)c(C)cc1Br.Cl.
What is the InChIKey of 4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is VEOAWJOKJLAFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2S.ClH/c1-11-6-17(12(2)5-16(11)18)23(21,22)20-8-13-3-4-14-9-19-10-15(14)7-13;/h3-7,19-20H,8-10H2,1-2H3;1H.
What are the key properties of 4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride?
4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 431.78 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120724230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).