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

C18H22N2O2S — CID 23111951

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C18H22N2O2S/c21-23(22,18-9-2-1-3-10-18)19-12-6-13-20-14-11-16-7-4-5-8-17(16)15-20/h1-5,7-10,19H,6,11-15H2
InChIKeyNNJCGFLNBBECHE-UHFFFAOYSA-N
MW330.45 g/mol
LogP2.41
Rot. Bonds6

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide (PubChem CID 23111951) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
PubChem CID23111951
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C18H22N2O2S/c21-23(22,18-9-2-1-3-10-18)19-12-6-13-20-14-11-16-7-4-5-8-17(16)15-20/h1-5,7-10,19H,6,11-15H2
InChIKeyNNJCGFLNBBECHE-UHFFFAOYSA-N
XLogP2.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.41
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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide (CID 23111951) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide is O=S(=O)(NCCCN1CCc2ccccc2C1)c1ccccc1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The InChIKey is NNJCGFLNBBECHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c21-23(22,18-9-2-1-3-10-18)19-12-6-13-20-14-11-16-7-4-5-8-17(16)15-20/h1-5,7-10,19H,6,11-15H2.
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide has a molecular weight of 330.45 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 23111951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).