N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride

C22H26Cl2N4O2S — CID 57398618

IUPACN-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cncc2ccccc12
InChIInChI=1S/C22H25ClN4O2S.ClH/c23-19-6-8-20(9-7-19)27-14-12-26(13-15-27)11-3-10-25-30(28,29)22-17-24-16-18-4-1-2-5-21(18)22;/h1-2,4-9,16-17,25H,3,10-15H2;1H
InChIKeyINLUTKNMRYVVOU-UHFFFAOYSA-N
MW481.45 g/mol
LogP3.80
Rot. Bonds7

About N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride

N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride (PubChem CID 57398618) has the molecular formula C22H26Cl2N4O2S and a molecular weight of 481.45 g/mol. Its IUPAC name is N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride
PubChem CID57398618
Molecular FormulaC22H26Cl2N4O2S
Molecular Weight481.45 g/mol
Exact Mass480.12
IUPAC NameN-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cncc2ccccc12
InChIInChI=1S/C22H25ClN4O2S.ClH/c23-19-6-8-20(9-7-19)27-14-12-26(13-15-27)11-3-10-25-30(28,29)22-17-24-16-18-4-1-2-5-21(18)22;/h1-2,4-9,16-17,25H,3,10-15H2;1H
InChIKeyINLUTKNMRYVVOU-UHFFFAOYSA-N
XLogP3.80
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride
CID 172869473
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]quinoline-3-sulfonamide;hydrochloride
CID 57391157
2,5-dichloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42388791
N-(2-aminoethyl)isoquinoline-4-sulfonamide
CID 69049985
1-(3-chlorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]methanesulfonamide
CID 42388921
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethylbenzenesulfonamide
CID 42388771
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 42388837
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide
CID 42388861
2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42389269
5-chloro-2-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42267469
2-chloro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42267368
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388817

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride?
The IUPAC name of N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride (CID 57398618) is N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride?
The canonical SMILES for N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride is Cl.O=S(=O)(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cncc2ccccc12.
What is the InChIKey of N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride?
The InChIKey is INLUTKNMRYVVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S.ClH/c23-19-6-8-20(9-7-19)27-14-12-26(13-15-27)11-3-10-25-30(28,29)22-17-24-16-18-4-1-2-5-21(18)22;/h1-2,4-9,16-17,25H,3,10-15H2;1H.
What are the key properties of N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride?
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride has a molecular weight of 481.45 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride is sourced from PubChem (CID 57398618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).