2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine

C12H18N2O2S — CID 28707251

IUPAC2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCCCS(=O)(=O)N1CCc2ccc(N)cc2C1
InChIInChI=1S/C12H18N2O2S/c1-2-7-17(15,16)14-6-5-10-3-4-12(13)8-11(10)9-14/h3-4,8H,2,5-7,9,13H2,1H3
InChIKeyGJIRDKCYVZWFCD-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.37
Rot. Bonds3

About 2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine

2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 28707251) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound Name2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID28707251
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCCCS(=O)(=O)N1CCc2ccc(N)cc2C1
InChIInChI=1S/C12H18N2O2S/c1-2-7-17(15,16)14-6-5-10-3-4-12(13)8-11(10)9-14/h3-4,8H,2,5-7,9,13H2,1H3
InChIKeyGJIRDKCYVZWFCD-UHFFFAOYSA-N
XLogP1.37
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of 2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine (CID 28707251) is 2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for 2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for 2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine is CCCS(=O)(=O)N1CCc2ccc(N)cc2C1.
What is the InChIKey of 2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is GJIRDKCYVZWFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-2-7-17(15,16)14-6-5-10-3-4-12(13)8-11(10)9-14/h3-4,8H,2,5-7,9,13H2,1H3.
What are the key properties of 2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine?
2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 254.35 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 28707251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).