1-(4-bromo-1-methoxyisoquinolin-5-yl)sulfonylpyrrolidin-3-amine

C14H16BrN3O3S — CID 67243171

IUPAC1-(4-bromo-1-methoxyisoquinolin-5-yl)sulfonylpyrrolidin-3-amine
SMILESCOc1ncc(Br)c2c(S(=O)(=O)N3CCC(N)C3)cccc12
InChIInChI=1S/C14H16BrN3O3S/c1-21-14-10-3-2-4-12(13(10)11(15)7-17-14)22(19,20)18-6-5-9(16)8-18/h2-4,7,9H,5-6,8,16H2,1H3
InChIKeyRTWKOCCRFYIBMG-UHFFFAOYSA-N
MW386.27 g/mol
LogP1.73
Rot. Bonds3

About 1-(4-bromo-1-methoxyisoquinolin-5-yl)sulfonylpyrrolidin-3-amine

1-(4-bromo-1-methoxyisoquinolin-5-yl)sulfonylpyrrolidin-3-amine (PubChem CID 67243171) has the molecular formula C14H16BrN3O3S and a molecular weight of 386.27 g/mol. Its IUPAC name is 1-(4-bromo-1-methoxyisoquinolin-5-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(4-bromo-1-methoxyisoquinolin-5-yl)sulfonylpyrrolidin-3-amine
PubChem CID67243171
Molecular FormulaC14H16BrN3O3S
Molecular Weight386.27 g/mol
Exact Mass385.01
IUPAC Name1-(4-bromo-1-methoxyisoquinolin-5-yl)sulfonylpyrrolidin-3-amine
SMILESCOc1ncc(Br)c2c(S(=O)(=O)N3CCC(N)C3)cccc12
InChIInChI=1S/C14H16BrN3O3S/c1-21-14-10-3-2-4-12(13(10)11(15)7-17-14)22(19,20)18-6-5-9(16)8-18/h2-4,7,9H,5-6,8,16H2,1H3
InChIKeyRTWKOCCRFYIBMG-UHFFFAOYSA-N
XLogP1.73
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-amine
CID 67242904
tert-butyl N-[1-(4-bromo-1-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate
CID 87322379
1-isoquinolin-5-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119971621
5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol
CID 67243692
5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one
CID 67242547
(3R)-1-quinolin-8-ylsulfonylpyrrolidin-3-amine
CID 119962398
5-[(3R)-3-aminopyrrolidin-1-yl]sulfonylisoquinoline-4-carbonitrile
CID 67243231
(3S)-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-3-amine
CID 113282428
1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708382
1-(2-bromo-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 120706073
(3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine
CID 129380794
1-(2-iodophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 165111775

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methoxyisoquinolin-5-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of 1-(4-bromo-1-methoxyisoquinolin-5-yl)sulfonylpyrrolidin-3-amine (CID 67243171) is 1-(4-bromo-1-methoxyisoquinolin-5-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for 1-(4-bromo-1-methoxyisoquinolin-5-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for 1-(4-bromo-1-methoxyisoquinolin-5-yl)sulfonylpyrrolidin-3-amine is COc1ncc(Br)c2c(S(=O)(=O)N3CCC(N)C3)cccc12.
What is the InChIKey of 1-(4-bromo-1-methoxyisoquinolin-5-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is RTWKOCCRFYIBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3S/c1-21-14-10-3-2-4-12(13(10)11(15)7-17-14)22(19,20)18-6-5-9(16)8-18/h2-4,7,9H,5-6,8,16H2,1H3.
What are the key properties of 1-(4-bromo-1-methoxyisoquinolin-5-yl)sulfonylpyrrolidin-3-amine?
1-(4-bromo-1-methoxyisoquinolin-5-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 386.27 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methoxyisoquinolin-5-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 67243171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).