2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C21H27N3O3S — CID 27133695

IUPAC2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-18-8-10-20(11-9-18)28(26,27)24-14-12-23(13-15-24)21(25)17-22(2)16-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3
InChIKeyRIUJWJAWFIBVPG-UHFFFAOYSA-N
MW401.53 g/mol
LogP1.96
Rot. Bonds6

About 2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 27133695) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID27133695
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-18-8-10-20(11-9-18)28(26,27)24-14-12-23(13-15-24)21(25)17-22(2)16-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3
InChIKeyRIUJWJAWFIBVPG-UHFFFAOYSA-N
XLogP1.96
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 8760904
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl-methylamino]ethanone
CID 8908808
2-[benzyl(methyl)amino]-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55409398
2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9433997
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 4824777
2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
2-[benzyl(methyl)amino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824116
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 28580190
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 27133695) is 2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is RIUJWJAWFIBVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-18-8-10-20(11-9-18)28(26,27)24-14-12-23(13-15-24)21(25)17-22(2)16-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3.
What are the key properties of 2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 401.53 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 27133695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).