2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-amine

C15H16N2O2S — CID 28707254

IUPAC2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-amine
SMILESNc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C15H16N2O2S/c16-14-7-6-12-8-9-17(11-13(12)10-14)20(18,19)15-4-2-1-3-5-15/h1-7,10H,8-9,11,16H2
InChIKeyPUWZOPFCGHRCES-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.02
Rot. Bonds2

About 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-amine

2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 28707254) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID28707254
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-amine
SMILESNc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C15H16N2O2S/c16-14-7-6-12-8-9-17(11-13(12)10-14)20(18,19)15-4-2-1-3-5-15/h1-7,10H,8-9,11,16H2
InChIKeyPUWZOPFCGHRCES-UHFFFAOYSA-N
XLogP2.02
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.02
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-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-amine (CID 28707254) is 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-amine is Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is PUWZOPFCGHRCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c16-14-7-6-12-8-9-17(11-13(12)10-14)20(18,19)15-4-2-1-3-5-15/h1-7,10H,8-9,11,16H2.
What are the key properties of 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-amine?
2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 288.37 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 28707254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).