N-[2-hydroxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide;dihydrochloride

C24H32Cl2N4O4S — CID 67829759

IUPACN-[2-hydroxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide;dihydrochloride
SMILESCl.Cl.O=S(=O)(NCC(O)N1CCN(CCCOc2ccccc2)CC1)c1cccc2cnccc12
InChIInChI=1S/C24H30N4O4S.2ClH/c29-24(19-26-33(30,31)23-9-4-6-20-18-25-11-10-22(20)23)28-15-13-27(14-16-28)12-5-17-32-21-7-2-1-3-8-21;;/h1-4,6-11,18,24,26,29H,5,12-17,19H2;2*1H
InChIKeyOVQMOXHWDHONMJ-UHFFFAOYSA-N
MW543.52 g/mol
LogP2.76
Rot. Bonds10

About N-[2-hydroxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide;dihydrochloride

N-[2-hydroxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide;dihydrochloride (PubChem CID 67829759) has the molecular formula C24H32Cl2N4O4S and a molecular weight of 543.52 g/mol. Its IUPAC name is N-[2-hydroxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-hydroxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide;dihydrochloride
PubChem CID67829759
Molecular FormulaC24H32Cl2N4O4S
Molecular Weight543.52 g/mol
Exact Mass542.15
IUPAC NameN-[2-hydroxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide;dihydrochloride
SMILESCl.Cl.O=S(=O)(NCC(O)N1CCN(CCCOc2ccccc2)CC1)c1cccc2cnccc12
InChIInChI=1S/C24H30N4O4S.2ClH/c29-24(19-26-33(30,31)23-9-4-6-20-18-25-11-10-22(20)23)28-15-13-27(14-16-28)12-5-17-32-21-7-2-1-3-8-21;;/h1-4,6-11,18,24,26,29H,5,12-17,19H2;2*1H
InChIKeyOVQMOXHWDHONMJ-UHFFFAOYSA-N
XLogP2.76
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide;dihydrochloride?
The IUPAC name of N-[2-hydroxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide;dihydrochloride (CID 67829759) is N-[2-hydroxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide;dihydrochloride.
What is the SMILES notation for N-[2-hydroxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide;dihydrochloride?
The canonical SMILES for N-[2-hydroxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide;dihydrochloride is Cl.Cl.O=S(=O)(NCC(O)N1CCN(CCCOc2ccccc2)CC1)c1cccc2cnccc12.
What is the InChIKey of N-[2-hydroxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide;dihydrochloride?
The InChIKey is OVQMOXHWDHONMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S.2ClH/c29-24(19-26-33(30,31)23-9-4-6-20-18-25-11-10-22(20)23)28-15-13-27(14-16-28)12-5-17-32-21-7-2-1-3-8-21;;/h1-4,6-11,18,24,26,29H,5,12-17,19H2;2*1H.
What are the key properties of N-[2-hydroxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide;dihydrochloride?
N-[2-hydroxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide;dihydrochloride has a molecular weight of 543.52 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide;dihydrochloride is sourced from PubChem (CID 67829759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).