2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride

C14H24BrCl2N3O3S — CID 119994618

IUPAC2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
SMILESCOc1ccc(Br)c(S(=O)(=O)NCCCN2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C14H22BrN3O3S.2ClH/c1-21-12-3-4-13(15)14(11-12)22(19,20)17-5-2-8-18-9-6-16-7-10-18;;/h3-4,11,16-17H,2,5-10H2,1H3;2*1H
InChIKeyADXQGWJFLHCBLZ-UHFFFAOYSA-N
MW465.24 g/mol
LogP1.87
Rot. Bonds7

About 2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride

2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride (PubChem CID 119994618) has the molecular formula C14H24BrCl2N3O3S and a molecular weight of 465.24 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
PubChem CID119994618
Molecular FormulaC14H24BrCl2N3O3S
Molecular Weight465.24 g/mol
Exact Mass463.01
IUPAC Name2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
SMILESCOc1ccc(Br)c(S(=O)(=O)NCCCN2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C14H22BrN3O3S.2ClH/c1-21-12-3-4-13(15)14(11-12)22(19,20)17-5-2-8-18-9-6-16-7-10-18;;/h3-4,11,16-17H,2,5-10H2,1H3;2*1H
InChIKeyADXQGWJFLHCBLZ-UHFFFAOYSA-N
XLogP1.87
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.24
LogP ≤ 51.87
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

2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966428
2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966429
2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119390862
3,5-dimethoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994383
4-bromo-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 120706365
2-bromo-4-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 60824052
1-(3-methoxyphenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide
CID 119994792
methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
CID 119994439
4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 116527840
4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994425
2,4,6-trimethoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120874621
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide
CID 42389539

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride?
The IUPAC name of 2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride (CID 119994618) is 2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride?
The canonical SMILES for 2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride is COc1ccc(Br)c(S(=O)(=O)NCCCN2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride?
The InChIKey is ADXQGWJFLHCBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O3S.2ClH/c1-21-12-3-4-13(15)14(11-12)22(19,20)17-5-2-8-18-9-6-16-7-10-18;;/h3-4,11,16-17H,2,5-10H2,1H3;2*1H.
What are the key properties of 2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride?
2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride has a molecular weight of 465.24 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 119994618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).