1-benzyl-N-(3-piperazin-1-ylpropyl)pyrazole-4-sulfonamide;dihydrochloride

C17H27Cl2N5O2S — CID 119994455

IUPAC1-benzyl-N-(3-piperazin-1-ylpropyl)pyrazole-4-sulfonamide;dihydrochloride
SMILESCl.Cl.O=S(=O)(NCCCN1CCNCC1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C17H25N5O2S.2ClH/c23-25(24,20-7-4-10-21-11-8-18-9-12-21)17-13-19-22(15-17)14-16-5-2-1-3-6-16;;/h1-3,5-6,13,15,18,20H,4,7-12,14H2;2*1H
InChIKeyYYKLPJXEOPDQJT-UHFFFAOYSA-N
MW436.41 g/mol
LogP1.35
Rot. Bonds8

About 1-benzyl-N-(3-piperazin-1-ylpropyl)pyrazole-4-sulfonamide;dihydrochloride

1-benzyl-N-(3-piperazin-1-ylpropyl)pyrazole-4-sulfonamide;dihydrochloride (PubChem CID 119994455) has the molecular formula C17H27Cl2N5O2S and a molecular weight of 436.41 g/mol. Its IUPAC name is 1-benzyl-N-(3-piperazin-1-ylpropyl)pyrazole-4-sulfonamide;dihydrochloride.

Molecular Properties

Compound Name1-benzyl-N-(3-piperazin-1-ylpropyl)pyrazole-4-sulfonamide;dihydrochloride
PubChem CID119994455
Molecular FormulaC17H27Cl2N5O2S
Molecular Weight436.41 g/mol
Exact Mass435.13
IUPAC Name1-benzyl-N-(3-piperazin-1-ylpropyl)pyrazole-4-sulfonamide;dihydrochloride
SMILESCl.Cl.O=S(=O)(NCCCN1CCNCC1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C17H25N5O2S.2ClH/c23-25(24,20-7-4-10-21-11-8-18-9-12-21)17-13-19-22(15-17)14-16-5-2-1-3-6-16;;/h1-3,5-6,13,15,18,20H,4,7-12,14H2;2*1H
InChIKeyYYKLPJXEOPDQJT-UHFFFAOYSA-N
XLogP1.35
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43443247
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide
CID 166869256
4-iodo-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607064
3-phenyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120999788
4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994818
3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994501
4-chloro-N-(3-piperazin-1-ylpropyl)naphthalene-1-sulfonamide;dihydrochloride
CID 119994715
1-[(2-chlorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)pyrazole-4-carboxamide;hydrochloride
CID 119393831
1-phenyl-N-(2-piperazin-1-ylethyl)methanesulfonamide
CID 43599791
1-[3-[[benzyl(ethyl)sulfamoyl]amino]propyl]piperazine;dihydrochloride
CID 119994518
N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;dihydrochloride
CID 119994834

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(3-piperazin-1-ylpropyl)pyrazole-4-sulfonamide;dihydrochloride?
The IUPAC name of 1-benzyl-N-(3-piperazin-1-ylpropyl)pyrazole-4-sulfonamide;dihydrochloride (CID 119994455) is 1-benzyl-N-(3-piperazin-1-ylpropyl)pyrazole-4-sulfonamide;dihydrochloride.
What is the SMILES notation for 1-benzyl-N-(3-piperazin-1-ylpropyl)pyrazole-4-sulfonamide;dihydrochloride?
The canonical SMILES for 1-benzyl-N-(3-piperazin-1-ylpropyl)pyrazole-4-sulfonamide;dihydrochloride is Cl.Cl.O=S(=O)(NCCCN1CCNCC1)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-N-(3-piperazin-1-ylpropyl)pyrazole-4-sulfonamide;dihydrochloride?
The InChIKey is YYKLPJXEOPDQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S.2ClH/c23-25(24,20-7-4-10-21-11-8-18-9-12-21)17-13-19-22(15-17)14-16-5-2-1-3-6-16;;/h1-3,5-6,13,15,18,20H,4,7-12,14H2;2*1H.
What are the key properties of 1-benzyl-N-(3-piperazin-1-ylpropyl)pyrazole-4-sulfonamide;dihydrochloride?
1-benzyl-N-(3-piperazin-1-ylpropyl)pyrazole-4-sulfonamide;dihydrochloride has a molecular weight of 436.41 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(3-piperazin-1-ylpropyl)pyrazole-4-sulfonamide;dihydrochloride is sourced from PubChem (CID 119994455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).