4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-propylbenzenesulfonamide

C24H30N4O2S — CID 22503012

IUPAC4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cc1
InChIInChI=1S/C24H30N4O2S/c1-3-13-25-31(29,30)21-11-9-19(10-12-21)23-18-20-7-5-6-8-22(20)24(26-23)28-16-14-27(4-2)15-17-28/h5-12,18,25H,3-4,13-17H2,1-2H3
InChIKeyNHSKWPLIQTWVIH-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.73
Rot. Bonds7

About 4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-propylbenzenesulfonamide

4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-propylbenzenesulfonamide (PubChem CID 22503012) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-propylbenzenesulfonamide
PubChem CID22503012
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cc1
InChIInChI=1S/C24H30N4O2S/c1-3-13-25-31(29,30)21-11-9-19(10-12-21)23-18-20-7-5-6-8-22(20)24(26-23)28-16-14-27(4-2)15-17-28/h5-12,18,25H,3-4,13-17H2,1-2H3
InChIKeyNHSKWPLIQTWVIH-UHFFFAOYSA-N
XLogP3.73
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-propylbenzenesulfonamide?
The IUPAC name of 4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-propylbenzenesulfonamide (CID 22503012) is 4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-propylbenzenesulfonamide?
The canonical SMILES for 4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cc1.
What is the InChIKey of 4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-propylbenzenesulfonamide?
The InChIKey is NHSKWPLIQTWVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-3-13-25-31(29,30)21-11-9-19(10-12-21)23-18-20-7-5-6-8-22(20)24(26-23)28-16-14-27(4-2)15-17-28/h5-12,18,25H,3-4,13-17H2,1-2H3.
What are the key properties of 4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-propylbenzenesulfonamide?
4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-propylbenzenesulfonamide has a molecular weight of 438.60 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-propylbenzenesulfonamide is sourced from PubChem (CID 22503012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).