4-[4-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperazin-1-yl]benzenesulfonamide;dihydrochloride

C19H30Cl2N4O3S — CID 119843928

IUPAC4-[4-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperazin-1-yl]benzenesulfonamide;dihydrochloride
SMILESCl.Cl.NS(=O)(=O)c1ccc(N2CCN(C(=O)CC3CC4CCC(C3)N4)CC2)cc1
InChIInChI=1S/C19H28N4O3S.2ClH/c20-27(25,26)18-5-3-17(4-6-18)22-7-9-23(10-8-22)19(24)13-14-11-15-1-2-16(12-14)21-15;;/h3-6,14-16,21H,1-2,7-13H2,(H2,20,25,26);2*1H
InChIKeyOFTXQWXDAFSWSU-UHFFFAOYSA-N
MW465.45 g/mol
LogP1.75
Rot. Bonds4

About 4-[4-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperazin-1-yl]benzenesulfonamide;dihydrochloride

4-[4-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperazin-1-yl]benzenesulfonamide;dihydrochloride (PubChem CID 119843928) has the molecular formula C19H30Cl2N4O3S and a molecular weight of 465.45 g/mol. Its IUPAC name is 4-[4-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperazin-1-yl]benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name4-[4-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperazin-1-yl]benzenesulfonamide;dihydrochloride
PubChem CID119843928
Molecular FormulaC19H30Cl2N4O3S
Molecular Weight465.45 g/mol
Exact Mass464.14
IUPAC Name4-[4-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperazin-1-yl]benzenesulfonamide;dihydrochloride
SMILESCl.Cl.NS(=O)(=O)c1ccc(N2CCN(C(=O)CC3CC4CCC(C3)N4)CC2)cc1
InChIInChI=1S/C19H28N4O3S.2ClH/c20-27(25,26)18-5-3-17(4-6-18)22-7-9-23(10-8-22)19(24)13-14-11-15-1-2-16(12-14)21-15;;/h3-6,14-16,21H,1-2,7-13H2,(H2,20,25,26);2*1H
InChIKeyOFTXQWXDAFSWSU-UHFFFAOYSA-N
XLogP1.75
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 1151669
4-{4-[(4-Phenylpiperazin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one
CID 2974169
N-{4-[({[4-(piperidin-1-ylcarbonyl)cyclohexyl]methyl}amino)sulfonyl]phenyl}acetamide
CID 4340275
6-{[2-(4-Phenylpiperazine-1-carbonyl)pyrrolidin-1-YL]sulfonyl}-1,2,3,4-tetrahydroquinolin-2-one
CID 5308965
N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]cyclohexanecarboxamide
CID 801838
N-[4-[[4-(4-ethylpiperazine-1-carbonyl)cyclohexyl]methylsulfamoyl]phenyl]acetamide
CID 5323381
Cyclohexanecarboxylic acid [9-(4-acetylamino-benzenesulfonyl)-9-aza-bicyclo[3.3.1]non-3-yl]-amide
CID 644580
N-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-2-phenylbutanamide
CID 2970267
N-[2-methyl-4-[[(1R)-1-(1-methylpiperidin-4-yl)ethyl]sulfamoyl]phenyl]cycloheptanecarboxamide
CID 167339899
N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}cyclohexanecarboxamide
CID 1226670
2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 38027358

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperazin-1-yl]benzenesulfonamide;dihydrochloride?
The IUPAC name of 4-[4-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperazin-1-yl]benzenesulfonamide;dihydrochloride (CID 119843928) is 4-[4-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperazin-1-yl]benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 4-[4-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperazin-1-yl]benzenesulfonamide;dihydrochloride?
The canonical SMILES for 4-[4-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperazin-1-yl]benzenesulfonamide;dihydrochloride is Cl.Cl.NS(=O)(=O)c1ccc(N2CCN(C(=O)CC3CC4CCC(C3)N4)CC2)cc1.
What is the InChIKey of 4-[4-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperazin-1-yl]benzenesulfonamide;dihydrochloride?
The InChIKey is OFTXQWXDAFSWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S.2ClH/c20-27(25,26)18-5-3-17(4-6-18)22-7-9-23(10-8-22)19(24)13-14-11-15-1-2-16(12-14)21-15;;/h3-6,14-16,21H,1-2,7-13H2,(H2,20,25,26);2*1H.
What are the key properties of 4-[4-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperazin-1-yl]benzenesulfonamide;dihydrochloride?
4-[4-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperazin-1-yl]benzenesulfonamide;dihydrochloride has a molecular weight of 465.45 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperazin-1-yl]benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 119843928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).