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

C13H22BrCl2N3O3S — CID 119966428

IUPAC2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
SMILESCOc1ccc(Br)c(S(=O)(=O)NCCN2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C13H20BrN3O3S.2ClH/c1-20-11-2-3-12(14)13(10-11)21(18,19)16-6-9-17-7-4-15-5-8-17;;/h2-3,10,15-16H,4-9H2,1H3;2*1H
InChIKeyORNOCILELXKOCR-UHFFFAOYSA-N
MW451.21 g/mol
LogP1.48
Rot. Bonds6

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

2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride (PubChem CID 119966428) has the molecular formula C13H22BrCl2N3O3S and a molecular weight of 451.21 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
PubChem CID119966428
Molecular FormulaC13H22BrCl2N3O3S
Molecular Weight451.21 g/mol
Exact Mass448.99
IUPAC Name2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
SMILESCOc1ccc(Br)c(S(=O)(=O)NCCN2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C13H20BrN3O3S.2ClH/c1-20-11-2-3-12(14)13(10-11)21(18,19)16-6-9-17-7-4-15-5-8-17;;/h2-3,10,15-16H,4-9H2,1H3;2*1H
InChIKeyORNOCILELXKOCR-UHFFFAOYSA-N
XLogP1.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.21
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966429
2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994618
2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119390862
2,4,6-trimethoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120874621
4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120707438
4-bromo-3-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43605186
1-(3-methoxyphenyl)-N-(2-piperazin-1-ylethyl)methanesulfonamide
CID 119966269
3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120999791
methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride
CID 120707473
2-methoxy-5-methylsulfonyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120999802
4-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599807
N-(2-amino-2-methylpropyl)-2-bromo-5-methoxybenzenesulfonamide;hydrochloride
CID 119988224

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
The IUPAC name of 2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride (CID 119966428) is 2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
The canonical SMILES for 2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride is COc1ccc(Br)c(S(=O)(=O)NCCN2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
The InChIKey is ORNOCILELXKOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3S.2ClH/c1-20-11-2-3-12(14)13(10-11)21(18,19)16-6-9-17-7-4-15-5-8-17;;/h2-3,10,15-16H,4-9H2,1H3;2*1H.
What are the key properties of 2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride has a molecular weight of 451.21 g/mol, XLogP of 1.48, 6 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-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 119966428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).