2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine

C13H19N3O2S — CID 114523604

IUPAC2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(S(=O)(=O)N1CCCC1)CC2
InChIInChI=1S/C13H19N3O2S/c14-13-5-3-4-11-6-9-16(10-12(11)13)19(17,18)15-7-1-2-8-15/h3-5H,1-2,6-10,14H2
InChIKeyLKOIYQIQRDROOR-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.97
Rot. Bonds2

About 2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine

2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114523604) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114523604
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(S(=O)(=O)N1CCCC1)CC2
InChIInChI=1S/C13H19N3O2S/c14-13-5-3-4-11-6-9-16(10-12(11)13)19(17,18)15-7-1-2-8-15/h3-5H,1-2,6-10,14H2
InChIKeyLKOIYQIQRDROOR-UHFFFAOYSA-N
XLogP0.97
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557729
2-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017808
2-(azepan-1-ylsulfonyl)-5-chloro-3,4-dihydro-1H-isoquinoline
CID 131928265
2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114523706
2-(2,5-dichlorothiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114523736
8-amino-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 114816263
2-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114523766
2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524488
2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 55014169
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 114524003
(3R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-amine
CID 102977640
1-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole
CID 110705798

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine (CID 114523604) is 2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine is Nc1cccc2c1CN(S(=O)(=O)N1CCCC1)CC2.
What is the InChIKey of 2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is LKOIYQIQRDROOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c14-13-5-3-4-11-6-9-16(10-12(11)13)19(17,18)15-7-1-2-8-15/h3-5H,1-2,6-10,14H2.
What are the key properties of 2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine?
2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 281.38 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114523604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).