3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride

C12H19BrCl3N3O2S — CID 120999791

IUPAC3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=S(=O)(NCCN1CCNCC1)c1cccc(Br)c1Cl
InChIInChI=1S/C12H17BrClN3O2S.2ClH/c13-10-2-1-3-11(12(10)14)20(18,19)16-6-9-17-7-4-15-5-8-17;;/h1-3,15-16H,4-9H2;2*1H
InChIKeyDOJJWIZEXKNCBC-UHFFFAOYSA-N
MW455.63 g/mol
LogP2.13
Rot. Bonds5

About 3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride

3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride (PubChem CID 120999791) has the molecular formula C12H19BrCl3N3O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is 3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
PubChem CID120999791
Molecular FormulaC12H19BrCl3N3O2S
Molecular Weight455.63 g/mol
Exact Mass452.94
IUPAC Name3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=S(=O)(NCCN1CCNCC1)c1cccc(Br)c1Cl
InChIInChI=1S/C12H17BrClN3O2S.2ClH/c13-10-2-1-3-11(12(10)14)20(18,19)16-6-9-17-7-4-15-5-8-17;;/h1-3,15-16H,4-9H2;2*1H
InChIKeyDOJJWIZEXKNCBC-UHFFFAOYSA-N
XLogP2.13
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599807
2-fluoro-3-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120707517
3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 106606518
2-methylsulfanyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120707499
3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599810
2-chloro-4-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966552
4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120707438
3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966171
2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966428
N-(2-piperazin-1-ylethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 119966447
2-chloro-5-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 115752213
2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966429

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
The IUPAC name of 3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride (CID 120999791) is 3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
The canonical SMILES for 3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride is Cl.Cl.O=S(=O)(NCCN1CCNCC1)c1cccc(Br)c1Cl.
What is the InChIKey of 3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
The InChIKey is DOJJWIZEXKNCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN3O2S.2ClH/c13-10-2-1-3-11(12(10)14)20(18,19)16-6-9-17-7-4-15-5-8-17;;/h1-3,15-16H,4-9H2;2*1H.
What are the key properties of 3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride has a molecular weight of 455.63 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 120999791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).