2-[(5-bromoisoquinolin-1-yl)amino]-N-ethylethanesulfonamide

C13H16BrN3O2S — CID 106337975

IUPAC2-[(5-bromoisoquinolin-1-yl)amino]-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNc1nccc2c(Br)cccc12
InChIInChI=1S/C13H16BrN3O2S/c1-2-17-20(18,19)9-8-16-13-11-4-3-5-12(14)10(11)6-7-15-13/h3-7,17H,2,8-9H2,1H3,(H,15,16)
InChIKeyGWGRHSYSNALTJD-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.35
Rot. Bonds6

About 2-[(5-bromoisoquinolin-1-yl)amino]-N-ethylethanesulfonamide

2-[(5-bromoisoquinolin-1-yl)amino]-N-ethylethanesulfonamide (PubChem CID 106337975) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is 2-[(5-bromoisoquinolin-1-yl)amino]-N-ethylethanesulfonamide.

Molecular Properties

Compound Name2-[(5-bromoisoquinolin-1-yl)amino]-N-ethylethanesulfonamide
PubChem CID106337975
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC Name2-[(5-bromoisoquinolin-1-yl)amino]-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNc1nccc2c(Br)cccc12
InChIInChI=1S/C13H16BrN3O2S/c1-2-17-20(18,19)9-8-16-13-11-4-3-5-12(14)10(11)6-7-15-13/h3-7,17H,2,8-9H2,1H3,(H,15,16)
InChIKeyGWGRHSYSNALTJD-UHFFFAOYSA-N
XLogP2.35
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine
CID 103847057
N-(5-bromoisoquinolin-1-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 103911728
5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine
CID 113346423
1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine
CID 106540633
5-bromo-N-(2-cyclopropylethyl)isoquinolin-1-amine
CID 106538925
5-[(5-bromoisoquinolin-1-yl)amino]pentanamide
CID 106238554
5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine
CID 106538484
2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]-N-ethylethanesulfonamide
CID 106343306
5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine
CID 106537707
N'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine
CID 106540509
methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate
CID 106541889
5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine
CID 103847031

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromoisoquinolin-1-yl)amino]-N-ethylethanesulfonamide?
The IUPAC name of 2-[(5-bromoisoquinolin-1-yl)amino]-N-ethylethanesulfonamide (CID 106337975) is 2-[(5-bromoisoquinolin-1-yl)amino]-N-ethylethanesulfonamide.
What is the SMILES notation for 2-[(5-bromoisoquinolin-1-yl)amino]-N-ethylethanesulfonamide?
The canonical SMILES for 2-[(5-bromoisoquinolin-1-yl)amino]-N-ethylethanesulfonamide is CCNS(=O)(=O)CCNc1nccc2c(Br)cccc12.
What is the InChIKey of 2-[(5-bromoisoquinolin-1-yl)amino]-N-ethylethanesulfonamide?
The InChIKey is GWGRHSYSNALTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-2-17-20(18,19)9-8-16-13-11-4-3-5-12(14)10(11)6-7-15-13/h3-7,17H,2,8-9H2,1H3,(H,15,16).
What are the key properties of 2-[(5-bromoisoquinolin-1-yl)amino]-N-ethylethanesulfonamide?
2-[(5-bromoisoquinolin-1-yl)amino]-N-ethylethanesulfonamide has a molecular weight of 358.26 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromoisoquinolin-1-yl)amino]-N-ethylethanesulfonamide is sourced from PubChem (CID 106337975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).