1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone

C20H33N3O5S — CID 55848243

IUPAC1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)CCC(C)C)CC2)cc1OC
InChIInChI=1S/C20H33N3O5S/c1-16(2)8-9-21(3)15-20(24)22-10-12-23(13-11-22)29(25,26)17-6-7-18(27-4)19(14-17)28-5/h6-7,14,16H,8-13,15H2,1-5H3
InChIKeyQCACNYBVABLPCM-UHFFFAOYSA-N
MW427.57 g/mol
LogP1.51
Rot. Bonds9

About 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone

1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone (PubChem CID 55848243) has the molecular formula C20H33N3O5S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone
PubChem CID55848243
Molecular FormulaC20H33N3O5S
Molecular Weight427.57 g/mol
Exact Mass427.21
IUPAC Name1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)CCC(C)C)CC2)cc1OC
InChIInChI=1S/C20H33N3O5S/c1-16(2)8-9-21(3)15-20(24)22-10-12-23(13-11-22)29(25,26)17-6-7-18(27-4)19(14-17)28-5/h6-7,14,16H,8-13,15H2,1-5H3
InChIKeyQCACNYBVABLPCM-UHFFFAOYSA-N
XLogP1.51
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoate
CID 2051858
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
CID 2051859
4-(3,4-dimethoxyphenyl)sulfonyl-N-pentan-2-ylpiperazine-1-carboxamide
CID 46486070
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 51260705
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutylsulfonyl)piperazine
CID 56549188
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051856
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethanone
CID 55868194
1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9220144
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one
CID 55686589
3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788439
4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide
CID 46486034

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone?
The IUPAC name of 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone (CID 55848243) is 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone.
What is the SMILES notation for 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone?
The canonical SMILES for 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)CCC(C)C)CC2)cc1OC.
What is the InChIKey of 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone?
The InChIKey is QCACNYBVABLPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O5S/c1-16(2)8-9-21(3)15-20(24)22-10-12-23(13-11-22)29(25,26)17-6-7-18(27-4)19(14-17)28-5/h6-7,14,16H,8-13,15H2,1-5H3.
What are the key properties of 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone?
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone has a molecular weight of 427.57 g/mol, XLogP of 1.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone is sourced from PubChem (CID 55848243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).