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

C24H27ClN4O2S2 — CID 172869473

IUPACN-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCCCN1CCN(c2cccc3sccc23)CC1)c1cncc2ccccc12
InChIInChI=1S/C24H26N4O2S2.ClH/c29-32(30,24-18-25-17-19-5-1-2-6-20(19)24)26-10-4-11-27-12-14-28(15-13-27)22-7-3-8-23-21(22)9-16-31-23;/h1-3,5-9,16-18,26H,4,10-15H2;1H
InChIKeyXVZDYFVWXDOYQI-UHFFFAOYSA-N
MW503.09 g/mol
LogP4.36
Rot. Bonds7

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

N-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride (PubChem CID 172869473) has the molecular formula C24H27ClN4O2S2 and a molecular weight of 503.09 g/mol. Its IUPAC name is N-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride
PubChem CID172869473
Molecular FormulaC24H27ClN4O2S2
Molecular Weight503.09 g/mol
Exact Mass502.13
IUPAC NameN-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCCCN1CCN(c2cccc3sccc23)CC1)c1cncc2ccccc12
InChIInChI=1S/C24H26N4O2S2.ClH/c29-32(30,24-18-25-17-19-5-1-2-6-20(19)24)26-10-4-11-27-12-14-28(15-13-27)22-7-3-8-23-21(22)9-16-31-23;/h1-3,5-9,16-18,26H,4,10-15H2;1H
InChIKeyXVZDYFVWXDOYQI-UHFFFAOYSA-N
XLogP4.36
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.09
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]isoquinoline-4-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

Related Compounds

N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride
CID 57398618
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
CID 69468370
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline
CID 155803097
2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethanamine
CID 91076986
N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide
CID 66801231
N-(2-aminoethyl)isoquinoline-4-sulfonamide
CID 69049985
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
CID 66884891
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one
CID 24880921
8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 134148608
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline
CID 122172695
2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione
CID 130182218
N-[3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclobutyl]cyclopropanesulfonamide
CID 154663143

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride?
The IUPAC name of N-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride (CID 172869473) is N-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride?
The canonical SMILES for N-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride is Cl.O=S(=O)(NCCCN1CCN(c2cccc3sccc23)CC1)c1cncc2ccccc12.
What is the InChIKey of N-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride?
The InChIKey is XVZDYFVWXDOYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S2.ClH/c29-32(30,24-18-25-17-19-5-1-2-6-20(19)24)26-10-4-11-27-12-14-28(15-13-27)22-7-3-8-23-21(22)9-16-31-23;/h1-3,5-9,16-18,26H,4,10-15H2;1H.
What are the key properties of N-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride?
N-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride has a molecular weight of 503.09 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride is sourced from PubChem (CID 172869473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).