N-[[2-chloro-4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]propane-1-sulfonamide;hydrochloride

C25H32Cl2N4O2S — CID 22503642

IUPACN-[[2-chloro-4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]propane-1-sulfonamide;hydrochloride
SMILESCCCS(=O)(=O)NCc1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cc1Cl.Cl
InChIInChI=1S/C25H31ClN4O2S.ClH/c1-3-15-33(31,32)27-18-21-10-9-20(16-23(21)26)24-17-19-7-5-6-8-22(19)25(28-24)30-13-11-29(4-2)12-14-30;/h5-10,16-17,27H,3-4,11-15,18H2,1-2H3;1H
InChIKeyZESIHOXCUACNHY-UHFFFAOYSA-N
MW523.53 g/mol
LogP4.95
Rot. Bonds8

About N-[[2-chloro-4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]propane-1-sulfonamide;hydrochloride

N-[[2-chloro-4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]propane-1-sulfonamide;hydrochloride (PubChem CID 22503642) has the molecular formula C25H32Cl2N4O2S and a molecular weight of 523.53 g/mol. Its IUPAC name is N-[[2-chloro-4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]propane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[[2-chloro-4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]propane-1-sulfonamide;hydrochloride
PubChem CID22503642
Molecular FormulaC25H32Cl2N4O2S
Molecular Weight523.53 g/mol
Exact Mass522.16
IUPAC NameN-[[2-chloro-4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]propane-1-sulfonamide;hydrochloride
SMILESCCCS(=O)(=O)NCc1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cc1Cl.Cl
InChIInChI=1S/C25H31ClN4O2S.ClH/c1-3-15-33(31,32)27-18-21-10-9-20(16-23(21)26)24-17-19-7-5-6-8-22(19)25(28-24)30-13-11-29(4-2)12-14-30;/h5-10,16-17,27H,3-4,11-15,18H2,1-2H3;1H
InChIKeyZESIHOXCUACNHY-UHFFFAOYSA-N
XLogP4.95
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[2-chloro-4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]propane-1-sulfonamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]propane-1-sulfonamide;hydrochloride?
The IUPAC name of N-[[2-chloro-4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]propane-1-sulfonamide;hydrochloride (CID 22503642) is N-[[2-chloro-4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]propane-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-[[2-chloro-4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]propane-1-sulfonamide;hydrochloride?
The canonical SMILES for N-[[2-chloro-4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]propane-1-sulfonamide;hydrochloride is CCCS(=O)(=O)NCc1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cc1Cl.Cl.
What is the InChIKey of N-[[2-chloro-4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]propane-1-sulfonamide;hydrochloride?
The InChIKey is ZESIHOXCUACNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2S.ClH/c1-3-15-33(31,32)27-18-21-10-9-20(16-23(21)26)24-17-19-7-5-6-8-22(19)25(28-24)30-13-11-29(4-2)12-14-30;/h5-10,16-17,27H,3-4,11-15,18H2,1-2H3;1H.
What are the key properties of N-[[2-chloro-4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]propane-1-sulfonamide;hydrochloride?
N-[[2-chloro-4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]propane-1-sulfonamide;hydrochloride has a molecular weight of 523.53 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]propane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 22503642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).