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

C21H26N2O3S — CID 1007787

IUPAC4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H26N2O3S/c1-16(2)22-27(25,26)20-10-7-17(8-11-20)9-12-21(24)23-14-13-18-5-3-4-6-19(18)15-23/h3-8,10-11,16,22H,9,12-15H2,1-2H3
InChIKeyBNERUOZYFXGDCR-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.89
Rot. Bonds6

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

4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 1007787) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID1007787
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H26N2O3S/c1-16(2)22-27(25,26)20-10-7-17(8-11-20)9-12-21(24)23-14-13-18-5-3-4-6-19(18)15-23/h3-8,10-11,16,22H,9,12-15H2,1-2H3
InChIKeyBNERUOZYFXGDCR-UHFFFAOYSA-N
XLogP2.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.89
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-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide (CID 1007787) is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is BNERUOZYFXGDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16(2)22-27(25,26)20-10-7-17(8-11-20)9-12-21(24)23-14-13-18-5-3-4-6-19(18)15-23/h3-8,10-11,16,22H,9,12-15H2,1-2H3.
What are the key properties of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide?
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 386.52 g/mol, XLogP of 2.89, 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-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 1007787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).