N-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride

C26H32Cl2N4O3S — CID 19764628

IUPACN-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride
SMILESCN(C1CCN(CCCCOc2ccc(C#N)cc2)CC1)S(=O)(=O)c1cccc2cnccc12.Cl.Cl
InChIInChI=1S/C26H30N4O3S.2ClH/c1-29(34(31,32)26-6-4-5-22-20-28-14-11-25(22)26)23-12-16-30(17-13-23)15-2-3-18-33-24-9-7-21(19-27)8-10-24;;/h4-11,14,20,23H,2-3,12-13,15-18H2,1H3;2*1H
InChIKeyRZQWTTMNNMMXGO-UHFFFAOYSA-N
MW551.54 g/mol
LogP4.89
Rot. Bonds9

About N-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride

N-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride (PubChem CID 19764628) has the molecular formula C26H32Cl2N4O3S and a molecular weight of 551.54 g/mol. Its IUPAC name is N-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride
PubChem CID19764628
Molecular FormulaC26H32Cl2N4O3S
Molecular Weight551.54 g/mol
Exact Mass550.16
IUPAC NameN-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride
SMILESCN(C1CCN(CCCCOc2ccc(C#N)cc2)CC1)S(=O)(=O)c1cccc2cnccc12.Cl.Cl
InChIInChI=1S/C26H30N4O3S.2ClH/c1-29(34(31,32)26-6-4-5-22-20-28-14-11-25(22)26)23-12-16-30(17-13-23)15-2-3-18-33-24-9-7-21(19-27)8-10-24;;/h4-11,14,20,23H,2-3,12-13,15-18H2,1H3;2*1H
InChIKeyRZQWTTMNNMMXGO-UHFFFAOYSA-N
XLogP4.89
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.54
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride 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-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride?
The IUPAC name of N-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride (CID 19764628) is N-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride.
What is the SMILES notation for N-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride?
The canonical SMILES for N-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride is CN(C1CCN(CCCCOc2ccc(C#N)cc2)CC1)S(=O)(=O)c1cccc2cnccc12.Cl.Cl.
What is the InChIKey of N-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride?
The InChIKey is RZQWTTMNNMMXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S.2ClH/c1-29(34(31,32)26-6-4-5-22-20-28-14-11-25(22)26)23-12-16-30(17-13-23)15-2-3-18-33-24-9-7-21(19-27)8-10-24;;/h4-11,14,20,23H,2-3,12-13,15-18H2,1H3;2*1H.
What are the key properties of N-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride?
N-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride has a molecular weight of 551.54 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride is sourced from PubChem (CID 19764628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).