N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide

C19H24N2O2S — CID 11674602

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C19H24N2O2S/c22-24(23,19-10-2-1-3-11-19)20-13-6-7-14-21-15-12-17-8-4-5-9-18(17)16-21/h1-5,8-11,20H,6-7,12-16H2
InChIKeyVEMYZYFRYSMCNA-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.80
Rot. Bonds7

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide (PubChem CID 11674602) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
PubChem CID11674602
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C19H24N2O2S/c22-24(23,19-10-2-1-3-11-19)20-13-6-7-14-21-15-12-17-8-4-5-9-18(17)16-21/h1-5,8-11,20H,6-7,12-16H2
InChIKeyVEMYZYFRYSMCNA-UHFFFAOYSA-N
XLogP2.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide (CID 11674602) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide is O=S(=O)(NCCCCN1CCc2ccccc2C1)c1ccccc1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide?
The InChIKey is VEMYZYFRYSMCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c22-24(23,19-10-2-1-3-11-19)20-13-6-7-14-21-15-12-17-8-4-5-9-18(17)16-21/h1-5,8-11,20H,6-7,12-16H2.
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide has a molecular weight of 344.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide is sourced from PubChem (CID 11674602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).