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

C24H31ClN4O2S — CID 22503641

IUPACN-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]propane-1-sulfonamide;hydrochloride
SMILESCCCS(=O)(=O)Nc1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cc1.Cl
InChIInChI=1S/C24H30N4O2S.ClH/c1-3-17-31(29,30)26-21-11-9-19(10-12-21)23-18-20-7-5-6-8-22(20)24(25-23)28-15-13-27(4-2)14-16-28;/h5-12,18,26H,3-4,13-17H2,1-2H3;1H
InChIKeyQDQZYGKEXYCQPV-UHFFFAOYSA-N
MW475.06 g/mol
LogP4.62
Rot. Bonds7

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

N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]propane-1-sulfonamide;hydrochloride (PubChem CID 22503641) has the molecular formula C24H31ClN4O2S and a molecular weight of 475.06 g/mol. Its IUPAC name is N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]propane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]propane-1-sulfonamide;hydrochloride
PubChem CID22503641
Molecular FormulaC24H31ClN4O2S
Molecular Weight475.06 g/mol
Exact Mass474.19
IUPAC NameN-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]propane-1-sulfonamide;hydrochloride
SMILESCCCS(=O)(=O)Nc1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cc1.Cl
InChIInChI=1S/C24H30N4O2S.ClH/c1-3-17-31(29,30)26-21-11-9-19(10-12-21)23-18-20-7-5-6-8-22(20)24(25-23)28-15-13-27(4-2)14-16-28;/h5-12,18,26H,3-4,13-17H2,1-2H3;1H
InChIKeyQDQZYGKEXYCQPV-UHFFFAOYSA-N
XLogP4.62
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.06
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]propane-1-sulfonamide;hydrochloride?
The IUPAC name of N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]propane-1-sulfonamide;hydrochloride (CID 22503641) is N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]propane-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]propane-1-sulfonamide;hydrochloride?
The canonical SMILES for N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]propane-1-sulfonamide;hydrochloride is CCCS(=O)(=O)Nc1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cc1.Cl.
What is the InChIKey of N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]propane-1-sulfonamide;hydrochloride?
The InChIKey is QDQZYGKEXYCQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S.ClH/c1-3-17-31(29,30)26-21-11-9-19(10-12-21)23-18-20-7-5-6-8-22(20)24(25-23)28-15-13-27(4-2)14-16-28;/h5-12,18,26H,3-4,13-17H2,1-2H3;1H.
What are the key properties of N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]propane-1-sulfonamide;hydrochloride?
N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]propane-1-sulfonamide;hydrochloride has a molecular weight of 475.06 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]propane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 22503641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).