3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride

C14H22Cl2N4O2S — CID 119994501

IUPAC3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
SMILESCl.Cl.N#Cc1cccc(S(=O)(=O)NCCCN2CCNCC2)c1
InChIInChI=1S/C14H20N4O2S.2ClH/c15-12-13-3-1-4-14(11-13)21(19,20)17-5-2-8-18-9-6-16-7-10-18;;/h1,3-4,11,16-17H,2,5-10H2;2*1H
InChIKeyLCCQZHPBGLIXHI-UHFFFAOYSA-N
MW381.33 g/mol
LogP0.98
Rot. Bonds6

About 3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride

3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride (PubChem CID 119994501) has the molecular formula C14H22Cl2N4O2S and a molecular weight of 381.33 g/mol. Its IUPAC name is 3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
PubChem CID119994501
Molecular FormulaC14H22Cl2N4O2S
Molecular Weight381.33 g/mol
Exact Mass380.08
IUPAC Name3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
SMILESCl.Cl.N#Cc1cccc(S(=O)(=O)NCCCN2CCNCC2)c1
InChIInChI=1S/C14H20N4O2S.2ClH/c15-12-13-3-1-4-14(11-13)21(19,20)17-5-2-8-18-9-6-16-7-10-18;;/h1,3-4,11,16-17H,2,5-10H2;2*1H
InChIKeyLCCQZHPBGLIXHI-UHFFFAOYSA-N
XLogP0.98
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
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-piperazin-1-ylpropyl)pyridine-3-sulfonamide;dihydrochloride
CID 119994569
N,N-dimethyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzamide;dihydrochloride
CID 119994662
methyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate
CID 119994766
3-cyano-N-pentylbenzenesulfonamide
CID 3575653
3-cyano-N-(4-hydroxybutyl)benzenesulfonamide
CID 106842266
3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599810
N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;dihydrochloride
CID 119994834
3-phenyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120999788
4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994818
3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502071
3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607069
4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43443247

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride?
The IUPAC name of 3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride (CID 119994501) is 3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride?
The canonical SMILES for 3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride is Cl.Cl.N#Cc1cccc(S(=O)(=O)NCCCN2CCNCC2)c1.
What is the InChIKey of 3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride?
The InChIKey is LCCQZHPBGLIXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S.2ClH/c15-12-13-3-1-4-14(11-13)21(19,20)17-5-2-8-18-9-6-16-7-10-18;;/h1,3-4,11,16-17H,2,5-10H2;2*1H.
What are the key properties of 3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride?
3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride has a molecular weight of 381.33 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 119994501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).