4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride

C13H22BrCl2N3O2S — CID 120707438

IUPAC4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
SMILESCc1cc(Br)ccc1S(=O)(=O)NCCN1CCNCC1.Cl.Cl
InChIInChI=1S/C13H20BrN3O2S.2ClH/c1-11-10-12(14)2-3-13(11)20(18,19)16-6-9-17-7-4-15-5-8-17;;/h2-3,10,15-16H,4-9H2,1H3;2*1H
InChIKeyFUANIYLOQXDPNF-UHFFFAOYSA-N
MW435.22 g/mol
LogP1.78
Rot. Bonds5

About 4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride

4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride (PubChem CID 120707438) has the molecular formula C13H22BrCl2N3O2S and a molecular weight of 435.22 g/mol. Its IUPAC name is 4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
PubChem CID120707438
Molecular FormulaC13H22BrCl2N3O2S
Molecular Weight435.22 g/mol
Exact Mass433.00
IUPAC Name4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
SMILESCc1cc(Br)ccc1S(=O)(=O)NCCN1CCNCC1.Cl.Cl
InChIInChI=1S/C13H20BrN3O2S.2ClH/c1-11-10-12(14)2-3-13(11)20(18,19)16-6-9-17-7-4-15-5-8-17;;/h2-3,10,15-16H,4-9H2,1H3;2*1H
InChIKeyFUANIYLOQXDPNF-UHFFFAOYSA-N
XLogP1.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.22
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 120706365
4-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599807
2-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966622
4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994425
5-bromo-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 60661463
4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 116527840
4-bromo-3-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43605186
3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599810
2-chloro-4-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966552
2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966428
2-fluoro-3-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120707517
3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120999791

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
The IUPAC name of 4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride (CID 120707438) is 4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
The canonical SMILES for 4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride is Cc1cc(Br)ccc1S(=O)(=O)NCCN1CCNCC1.Cl.Cl.
What is the InChIKey of 4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
The InChIKey is FUANIYLOQXDPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S.2ClH/c1-11-10-12(14)2-3-13(11)20(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 4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride has a molecular weight of 435.22 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 120707438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).