4-bromo-N-ethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide

C15H22BrN3O3S — CID 6459628

IUPAC4-bromo-N-ethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCCN(CC(=O)N1CCN(C)CC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H22BrN3O3S/c1-3-19(12-15(20)18-10-8-17(2)9-11-18)23(21,22)14-6-4-13(16)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKeyCRVPPSDHEDSQME-UHFFFAOYSA-N
MW404.33 g/mol
LogP1.23
Rot. Bonds5

About 4-bromo-N-ethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide

4-bromo-N-ethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide (PubChem CID 6459628) has the molecular formula C15H22BrN3O3S and a molecular weight of 404.33 g/mol. Its IUPAC name is 4-bromo-N-ethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-ethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
PubChem CID6459628
Molecular FormulaC15H22BrN3O3S
Molecular Weight404.33 g/mol
Exact Mass403.06
IUPAC Name4-bromo-N-ethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCCN(CC(=O)N1CCN(C)CC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H22BrN3O3S/c1-3-19(12-15(20)18-10-8-17(2)9-11-18)23(21,22)14-6-4-13(16)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKeyCRVPPSDHEDSQME-UHFFFAOYSA-N
XLogP1.23
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide
CID 45372098
4-(diethylsulfamoyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 110429162
N-ethyl-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 45372155
N-ethyl-4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
CID 7263424
2-[(4-bromophenyl)sulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]acetic acid
CID 56694556
N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1290646
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide
CID 45374408
N-benzyl-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 3779168
N-benzyl-4-bromo-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1120651
4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1301338
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-ethylbenzenesulfonamide
CID 2970012
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-ethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-ethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide (CID 6459628) is 4-bromo-N-ethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-ethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-ethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide is CCN(CC(=O)N1CCN(C)CC1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-ethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
The InChIKey is CRVPPSDHEDSQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O3S/c1-3-19(12-15(20)18-10-8-17(2)9-11-18)23(21,22)14-6-4-13(16)5-7-14/h4-7H,3,8-12H2,1-2H3.
What are the key properties of 4-bromo-N-ethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
4-bromo-N-ethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide has a molecular weight of 404.33 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-ethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 6459628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).