3-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methoxybenzenesulfonamide

C16H17BrN2O3S — CID 120724277

IUPAC3-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methoxybenzenesulfonamide
SMILESCOc1cc(Br)cc(S(=O)(=O)NCc2ccc3c(c2)CNC3)c1
InChIInChI=1S/C16H17BrN2O3S/c1-22-15-5-14(17)6-16(7-15)23(20,21)19-8-11-2-3-12-9-18-10-13(12)4-11/h2-7,18-19H,8-10H2,1H3
InChIKeyYDBVVQLVLNZPPO-UHFFFAOYSA-N
MW397.29 g/mol
LogP2.54
Rot. Bonds5

About 3-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methoxybenzenesulfonamide

3-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methoxybenzenesulfonamide (PubChem CID 120724277) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is 3-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methoxybenzenesulfonamide
PubChem CID120724277
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC Name3-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methoxybenzenesulfonamide
SMILESCOc1cc(Br)cc(S(=O)(=O)NCc2ccc3c(c2)CNC3)c1
InChIInChI=1S/C16H17BrN2O3S/c1-22-15-5-14(17)6-16(7-15)23(20,21)19-8-11-2-3-12-9-18-10-13(12)4-11/h2-7,18-19H,8-10H2,1H3
InChIKeyYDBVVQLVLNZPPO-UHFFFAOYSA-N
XLogP2.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,6-dimethoxybenzenesulfonamide
CID 120724219
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzenesulfonamide
CID 105357704
4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 120724230
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-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride
CID 120724268
methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)acetate
CID 105357735
methyl N-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)carbamate
CID 105357743
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 120724251
4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride
CID 120876482
methyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate
CID 120723960

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methoxybenzenesulfonamide?
The IUPAC name of 3-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methoxybenzenesulfonamide (CID 120724277) is 3-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methoxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methoxybenzenesulfonamide?
The canonical SMILES for 3-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methoxybenzenesulfonamide is COc1cc(Br)cc(S(=O)(=O)NCc2ccc3c(c2)CNC3)c1.
What is the InChIKey of 3-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methoxybenzenesulfonamide?
The InChIKey is YDBVVQLVLNZPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3S/c1-22-15-5-14(17)6-16(7-15)23(20,21)19-8-11-2-3-12-9-18-10-13(12)4-11/h2-7,18-19H,8-10H2,1H3.
What are the key properties of 3-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methoxybenzenesulfonamide?
3-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methoxybenzenesulfonamide has a molecular weight of 397.29 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methoxybenzenesulfonamide is sourced from PubChem (CID 120724277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).