N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide

C20H24BrN3O3S — CID 2925790

IUPACN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide
SMILESCN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H24BrN3O3S/c1-22(28(26,27)19-9-7-18(21)8-10-19)16-20(25)24-13-11-23(12-14-24)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3
InChIKeyZGBPUHQQSRDZJT-UHFFFAOYSA-N
MW466.40 g/mol
LogP2.41
Rot. Bonds6

About N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide (PubChem CID 2925790) has the molecular formula C20H24BrN3O3S and a molecular weight of 466.40 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide
PubChem CID2925790
Molecular FormulaC20H24BrN3O3S
Molecular Weight466.40 g/mol
Exact Mass465.07
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide
SMILESCN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H24BrN3O3S/c1-22(28(26,27)19-9-7-18(21)8-10-19)16-20(25)24-13-11-23(12-14-24)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3
InChIKeyZGBPUHQQSRDZJT-UHFFFAOYSA-N
XLogP2.41
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide (CID 2925790) is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide is CN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide?
The InChIKey is ZGBPUHQQSRDZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3S/c1-22(28(26,27)19-9-7-18(21)8-10-19)16-20(25)24-13-11-23(12-14-24)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3.
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide?
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide has a molecular weight of 466.40 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide is sourced from PubChem (CID 2925790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).