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

C16H18BrClN2O2S — CID 120724258

IUPAC2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCc2ccc3c(c2)CNC3)c(Br)c1.Cl
InChIInChI=1S/C16H17BrN2O2S.ClH/c1-11-2-5-16(15(17)6-11)22(20,21)19-8-12-3-4-13-9-18-10-14(13)7-12;/h2-7,18-19H,8-10H2,1H3;1H
InChIKeyWTXXRPMBIDEHJQ-UHFFFAOYSA-N
MW417.76 g/mol
LogP3.26
Rot. Bonds4

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

2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride (PubChem CID 120724258) has the molecular formula C16H18BrClN2O2S and a molecular weight of 417.76 g/mol. Its IUPAC name is 2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride
PubChem CID120724258
Molecular FormulaC16H18BrClN2O2S
Molecular Weight417.76 g/mol
Exact Mass416.00
IUPAC Name2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCc2ccc3c(c2)CNC3)c(Br)c1.Cl
InChIInChI=1S/C16H17BrN2O2S.ClH/c1-11-2-5-16(15(17)6-11)22(20,21)19-8-12-3-4-13-9-18-10-14(13)7-12;/h2-7,18-19H,8-10H2,1H3;1H
InChIKeyWTXXRPMBIDEHJQ-UHFFFAOYSA-N
XLogP3.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.76
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-bromo-N-[(4-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 51888410
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 105357708
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
N-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421919
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 120724318
2-bromo-4-methyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 113248631
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 120723910
3-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methoxybenzenesulfonamide
CID 120724277
methyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate
CID 120723960

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of 2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride (CID 120724258) is 2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)CNC3)c(Br)c1.Cl.
What is the InChIKey of 2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride?
The InChIKey is WTXXRPMBIDEHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2S.ClH/c1-11-2-5-16(15(17)6-11)22(20,21)19-8-12-3-4-13-9-18-10-14(13)7-12;/h2-7,18-19H,8-10H2,1H3;1H.
What are the key properties of 2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride?
2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride has a molecular weight of 417.76 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120724258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).