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'}

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Related Compounds

N-methyl-N-piperidin-4-ylisoquinoline-5-sulfonamide
CID 43606886
4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2993269
N-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide
CID 19764606
N-[2-hydroxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide;dihydrochloride
CID 67829759
N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]acetamide
CID 19764634
[1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate
CID 19796387
1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine
CID 154782948
1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea
CID 10136042
4-[3-[4-[2-(dimethylamino)ethoxy-diphenylmethyl]piperidin-1-yl]propoxy]benzonitrile
CID 86582279
[4-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate
CID 142737929
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400
[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
CID 19796283

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).