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

C17H23N3O2S2 — CID 67243652

IUPAC1-(4-butylsulfanylisoquinolin-5-yl)sulfonylpyrrolidin-3-amine
SMILESCCCCSc1cncc2cccc(S(=O)(=O)N3CCC(N)C3)c12
InChIInChI=1S/C17H23N3O2S2/c1-2-3-9-23-15-11-19-10-13-5-4-6-16(17(13)15)24(21,22)20-8-7-14(18)12-20/h4-6,10-11,14H,2-3,7-9,12,18H2,1H3
InChIKeyVFFZZCHUHWCXIY-UHFFFAOYSA-N
MW365.52 g/mol
LogP2.85
Rot. Bonds6

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

1-(4-butylsulfanylisoquinolin-5-yl)sulfonylpyrrolidin-3-amine (PubChem CID 67243652) has the molecular formula C17H23N3O2S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-(4-butylsulfanylisoquinolin-5-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(4-butylsulfanylisoquinolin-5-yl)sulfonylpyrrolidin-3-amine
PubChem CID67243652
Molecular FormulaC17H23N3O2S2
Molecular Weight365.52 g/mol
Exact Mass365.12
IUPAC Name1-(4-butylsulfanylisoquinolin-5-yl)sulfonylpyrrolidin-3-amine
SMILESCCCCSc1cncc2cccc(S(=O)(=O)N3CCC(N)C3)c12
InChIInChI=1S/C17H23N3O2S2/c1-2-3-9-23-15-11-19-10-13-5-4-6-16(17(13)15)24(21,22)20-8-7-14(18)12-20/h4-6,10-11,14H,2-3,7-9,12,18H2,1H3
InChIKeyVFFZZCHUHWCXIY-UHFFFAOYSA-N
XLogP2.85
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-amine
CID 67242904
5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol
CID 67243692
5-[(3R)-3-aminopyrrolidin-1-yl]sulfonylisoquinoline-4-carbonitrile
CID 67243231
1-isoquinolin-5-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119971621
(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
(3R)-1-quinolin-8-ylsulfonylpyrrolidin-3-amine
CID 119962398
1-(4-bromo-1-methoxyisoquinolin-5-yl)sulfonylpyrrolidin-3-amine
CID 67243171
(3R)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 94340393
ethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 22121928
4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride
CID 22121915
5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride
CID 22121959

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfanylisoquinolin-5-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of 1-(4-butylsulfanylisoquinolin-5-yl)sulfonylpyrrolidin-3-amine (CID 67243652) is 1-(4-butylsulfanylisoquinolin-5-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for 1-(4-butylsulfanylisoquinolin-5-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for 1-(4-butylsulfanylisoquinolin-5-yl)sulfonylpyrrolidin-3-amine is CCCCSc1cncc2cccc(S(=O)(=O)N3CCC(N)C3)c12.
What is the InChIKey of 1-(4-butylsulfanylisoquinolin-5-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is VFFZZCHUHWCXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S2/c1-2-3-9-23-15-11-19-10-13-5-4-6-16(17(13)15)24(21,22)20-8-7-14(18)12-20/h4-6,10-11,14H,2-3,7-9,12,18H2,1H3.
What are the key properties of 1-(4-butylsulfanylisoquinolin-5-yl)sulfonylpyrrolidin-3-amine?
1-(4-butylsulfanylisoquinolin-5-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 365.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylsulfanylisoquinolin-5-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 67243652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).