N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide

C13H15BrN2O2S — CID 113271950

IUPACN-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide
SMILESCCC(CBr)NS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C13H15BrN2O2S/c1-2-11(8-14)16-19(17,18)13-5-3-4-10-9-15-7-6-12(10)13/h3-7,9,11,16H,2,8H2,1H3
InChIKeyPWGDQTNXHKUVLX-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.69
Rot. Bonds5

About N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide

N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide (PubChem CID 113271950) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide
PubChem CID113271950
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC NameN-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide
SMILESCCC(CBr)NS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C13H15BrN2O2S/c1-2-11(8-14)16-19(17,18)13-5-3-4-10-9-15-7-6-12(10)13/h3-7,9,11,16H,2,8H2,1H3
InChIKeyPWGDQTNXHKUVLX-UHFFFAOYSA-N
XLogP2.69
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-3,3-dimethylbutan-2-yl]isoquinoline-5-sulfonamide
CID 25040448
2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine
CID 70087930
(2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid
CID 104935427
(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
CID 54991574
N-(1-bromo-3-methylpentan-3-yl)isoquinoline-5-sulfonamide
CID 106169935
(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid
CID 79009316
N-(1-bromo-3-methoxypropan-2-yl)naphthalene-1-sulfonamide
CID 106185259
N-(2-aminocyclopropyl)isoquinoline-5-sulfonamide
CID 43597051
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
[2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate
CID 175382534
N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide
CID 114295991
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092

Frequently Asked Questions

What is the IUPAC name of N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide?
The IUPAC name of N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide (CID 113271950) is N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide is CCC(CBr)NS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide?
The InChIKey is PWGDQTNXHKUVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-2-11(8-14)16-19(17,18)13-5-3-4-10-9-15-7-6-12(10)13/h3-7,9,11,16H,2,8H2,1H3.
What are the key properties of N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide?
N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide has a molecular weight of 343.25 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 113271950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).