1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

C20H33N3O3S — CID 110308452

IUPAC1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CC(C)N(CCN(C)C)C(C)C2)cc1
InChIInChI=1S/C20H33N3O3S/c1-16-6-8-19(9-7-16)27(25,26)13-10-20(24)22-14-17(2)23(18(3)15-22)12-11-21(4)5/h6-9,17-18H,10-15H2,1-5H3
InChIKeyLHURJMNEOXYJGA-UHFFFAOYSA-N
MW395.57 g/mol
LogP1.64
Rot. Bonds7

About 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one (PubChem CID 110308452) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
PubChem CID110308452
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC Name1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CC(C)N(CCN(C)C)C(C)C2)cc1
InChIInChI=1S/C20H33N3O3S/c1-16-6-8-19(9-7-16)27(25,26)13-10-20(24)22-14-17(2)23(18(3)15-22)12-11-21(4)5/h6-9,17-18H,10-15H2,1-5H3
InChIKeyLHURJMNEOXYJGA-UHFFFAOYSA-N
XLogP1.64
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 110308523
1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]pentan-1-one
CID 110290316
3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one
CID 110616578
2-[2-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110290357
3-(3-chlorophenyl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110629171
1-[3-(4-methylphenyl)sulfonylpropanoyl]piperidine-3-carboxamide
CID 78784819
3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 17310076
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one;hydrochloride
CID 120744919
1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 72868220
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone
CID 110629176
3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2265194
N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 100893985

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one (CID 110308452) is 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one is Cc1ccc(S(=O)(=O)CCC(=O)N2CC(C)N(CCN(C)C)C(C)C2)cc1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The InChIKey is LHURJMNEOXYJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-16-6-8-19(9-7-16)27(25,26)13-10-20(24)22-14-17(2)23(18(3)15-22)12-11-21(4)5/h6-9,17-18H,10-15H2,1-5H3.
What are the key properties of 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one has a molecular weight of 395.57 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 110308452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).