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

C25H32N4O2S — CID 22502796

IUPAC4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-methyl-N-propylbenzenesulfonamide
SMILESCCCN(C)S(=O)(=O)c1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cc1
InChIInChI=1S/C25H32N4O2S/c1-4-14-27(3)32(30,31)22-12-10-20(11-13-22)24-19-21-8-6-7-9-23(21)25(26-24)29-17-15-28(5-2)16-18-29/h6-13,19H,4-5,14-18H2,1-3H3
InChIKeyGTPYXSSAHOCXNG-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.07
Rot. Bonds7

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

4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-methyl-N-propylbenzenesulfonamide (PubChem CID 22502796) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-methyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-methyl-N-propylbenzenesulfonamide
PubChem CID22502796
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-methyl-N-propylbenzenesulfonamide
SMILESCCCN(C)S(=O)(=O)c1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cc1
InChIInChI=1S/C25H32N4O2S/c1-4-14-27(3)32(30,31)22-12-10-20(11-13-22)24-19-21-8-6-7-9-23(21)25(26-24)29-17-15-28(5-2)16-18-29/h6-13,19H,4-5,14-18H2,1-3H3
InChIKeyGTPYXSSAHOCXNG-UHFFFAOYSA-N
XLogP4.07
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.07
H-Bond Donors ≤ 50
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-methyl-N-propylbenzenesulfonamide?
The IUPAC name of 4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-methyl-N-propylbenzenesulfonamide (CID 22502796) is 4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-methyl-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-methyl-N-propylbenzenesulfonamide?
The canonical SMILES for 4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-methyl-N-propylbenzenesulfonamide is CCCN(C)S(=O)(=O)c1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cc1.
What is the InChIKey of 4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-methyl-N-propylbenzenesulfonamide?
The InChIKey is GTPYXSSAHOCXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-4-14-27(3)32(30,31)22-12-10-20(11-13-22)24-19-21-8-6-7-9-23(21)25(26-24)29-17-15-28(5-2)16-18-29/h6-13,19H,4-5,14-18H2,1-3H3.
What are the key properties of 4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-methyl-N-propylbenzenesulfonamide?
4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-methyl-N-propylbenzenesulfonamide has a molecular weight of 452.62 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 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-methyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 22502796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).