4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride

C14H21BrClN3O3S — CID 119967420

IUPAC4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
SMILESCc1cc(S(=O)(=O)N(C)CC(=O)N2CCNCC2)ccc1Br.Cl
InChIInChI=1S/C14H20BrN3O3S.ClH/c1-11-9-12(3-4-13(11)15)22(20,21)17(2)10-14(19)18-7-5-16-6-8-18;/h3-4,9,16H,5-8,10H2,1-2H3;1H
InChIKeySVBVQFAWLSPKKU-UHFFFAOYSA-N
MW426.76 g/mol
LogP1.23
Rot. Bonds4

About 4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride

4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride (PubChem CID 119967420) has the molecular formula C14H21BrClN3O3S and a molecular weight of 426.76 g/mol. Its IUPAC name is 4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
PubChem CID119967420
Molecular FormulaC14H21BrClN3O3S
Molecular Weight426.76 g/mol
Exact Mass425.02
IUPAC Name4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
SMILESCc1cc(S(=O)(=O)N(C)CC(=O)N2CCNCC2)ccc1Br.Cl
InChIInChI=1S/C14H20BrN3O3S.ClH/c1-11-9-12(3-4-13(11)15)22(20,21)17(2)10-14(19)18-7-5-16-6-8-18;/h3-4,9,16H,5-8,10H2,1-2H3;1H
InChIKeySVBVQFAWLSPKKU-UHFFFAOYSA-N
XLogP1.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.76
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-yloxybenzenesulfonamide;hydrochloride
CID 119967344
5-bromo-N,2-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967382
4-iodo-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 61018949
4-bromo-N,3-dimethyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 63265210
5-bromo-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-sulfonamide;hydrochloride
CID 119967553
3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 61018552
2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967511
N,2-dimethyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967320
3,5-dichloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 119967371
2-methoxy-5-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzamide;hydrochloride
CID 119967340
4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967593
methyl 4-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate
CID 119967426

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride (CID 119967420) is 4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride is Cc1cc(S(=O)(=O)N(C)CC(=O)N2CCNCC2)ccc1Br.Cl.
What is the InChIKey of 4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride?
The InChIKey is SVBVQFAWLSPKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3S.ClH/c1-11-9-12(3-4-13(11)15)22(20,21)17(2)10-14(19)18-7-5-16-6-8-18;/h3-4,9,16H,5-8,10H2,1-2H3;1H.
What are the key properties of 4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride?
4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride has a molecular weight of 426.76 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119967420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).