2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C21H27N3O3S — CID 78822838

IUPAC2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CNc3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-16-7-9-19(10-8-16)28(26,27)24-13-11-23(12-14-24)20(25)15-22-21-17(2)5-4-6-18(21)3/h4-10,22H,11-15H2,1-3H3
InChIKeyOUKLVCIWWFHDNU-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.56
Rot. Bonds5

About 2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 78822838) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID78822838
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CNc3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-16-7-9-19(10-8-16)28(26,27)24-13-11-23(12-14-24)20(25)15-22-21-17(2)5-4-6-18(21)3/h4-10,22H,11-15H2,1-3H3
InChIKeyOUKLVCIWWFHDNU-UHFFFAOYSA-N
XLogP2.56
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 42069158
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 8827974
2-(2,6-dimethylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002134
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluoro-4-methylanilino)ethanone
CID 9101098
N-(2,2-dimethylpropyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 110811075
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 78822838) is 2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNc3c(C)cccc3C)CC2)cc1.
What is the InChIKey of 2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is OUKLVCIWWFHDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-16-7-9-19(10-8-16)28(26,27)24-13-11-23(12-14-24)20(25)15-22-21-17(2)5-4-6-18(21)3/h4-10,22H,11-15H2,1-3H3.
What are the key properties of 2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 401.53 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 78822838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).