1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-amine

C13H14BrN3O2S — CID 67242904

IUPAC1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-amine
SMILESNC1CCN(S(=O)(=O)c2cccc3cncc(Br)c23)C1
InChIInChI=1S/C13H14BrN3O2S/c14-11-7-16-6-9-2-1-3-12(13(9)11)20(18,19)17-5-4-10(15)8-17/h1-3,6-7,10H,4-5,8,15H2
InChIKeyHTYVICAWKURFAU-UHFFFAOYSA-N
MW356.25 g/mol
LogP1.72
Rot. Bonds2

About 1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-amine

1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-amine (PubChem CID 67242904) has the molecular formula C13H14BrN3O2S and a molecular weight of 356.25 g/mol. Its IUPAC name is 1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-amine
PubChem CID67242904
Molecular FormulaC13H14BrN3O2S
Molecular Weight356.25 g/mol
Exact Mass355.00
IUPAC Name1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-amine
SMILESNC1CCN(S(=O)(=O)c2cccc3cncc(Br)c23)C1
InChIInChI=1S/C13H14BrN3O2S/c14-11-7-16-6-9-2-1-3-12(13(9)11)20(18,19)17-5-4-10(15)8-17/h1-3,6-7,10H,4-5,8,15H2
InChIKeyHTYVICAWKURFAU-UHFFFAOYSA-N
XLogP1.72
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol
CID 67243692
5-[(3R)-3-aminopyrrolidin-1-yl]sulfonylisoquinoline-4-carbonitrile
CID 67243231
1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine
CID 67244636
1-(4-butylsulfanylisoquinolin-5-yl)sulfonylpyrrolidin-3-amine
CID 67243652
1-isoquinolin-5-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119971621
1-(4-bromo-1-methoxyisoquinolin-5-yl)sulfonylpyrrolidin-3-amine
CID 67243171
tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67242852
(3R)-1-quinolin-8-ylsulfonylpyrrolidin-3-amine
CID 119962398
tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 126556208
(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride
CID 67524094
bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride
CID 172708331
1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708382

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of 1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-amine (CID 67242904) is 1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for 1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for 1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-amine is NC1CCN(S(=O)(=O)c2cccc3cncc(Br)c23)C1.
What is the InChIKey of 1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is HTYVICAWKURFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S/c14-11-7-16-6-9-2-1-3-12(13(9)11)20(18,19)17-5-4-10(15)8-17/h1-3,6-7,10H,4-5,8,15H2.
What are the key properties of 1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-amine?
1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 356.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 67242904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).