4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-ethylbenzenesulfonamide

C20H24N2O3S — CID 2225799

IUPAC4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(CCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H24N2O3S/c1-2-21-26(24,25)19-10-7-16(8-11-19)9-12-20(23)22-14-13-17-5-3-4-6-18(17)15-22/h3-8,10-11,21H,2,9,12-15H2,1H3
InChIKeyUZAKTCJEVNQJLK-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.50
Rot. Bonds6

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

4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-ethylbenzenesulfonamide (PubChem CID 2225799) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-ethylbenzenesulfonamide
PubChem CID2225799
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(CCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H24N2O3S/c1-2-21-26(24,25)19-10-7-16(8-11-19)9-12-20(23)22-14-13-17-5-3-4-6-18(17)15-22/h3-8,10-11,21H,2,9,12-15H2,1H3
InChIKeyUZAKTCJEVNQJLK-UHFFFAOYSA-N
XLogP2.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-ethylbenzenesulfonamide (CID 2225799) is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(CCC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-ethylbenzenesulfonamide?
The InChIKey is UZAKTCJEVNQJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-2-21-26(24,25)19-10-7-16(8-11-19)9-12-20(23)22-14-13-17-5-3-4-6-18(17)15-22/h3-8,10-11,21H,2,9,12-15H2,1H3.
What are the key properties of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-ethylbenzenesulfonamide?
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-ethylbenzenesulfonamide has a molecular weight of 372.49 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 2225799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).