4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile

C21H24N4O5S — CID 55409593

IUPAC4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CNc3ccc(C#N)cc3)CC2)cc1OC
InChIInChI=1S/C21H24N4O5S/c1-29-19-8-7-18(13-20(19)30-2)31(27,28)25-11-9-24(10-12-25)21(26)15-23-17-5-3-16(14-22)4-6-17/h3-8,13,23H,9-12,15H2,1-2H3
InChIKeyUQGNJOYPBSCSGJ-UHFFFAOYSA-N
MW444.51 g/mol
LogP1.52
Rot. Bonds7

About 4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile

4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile (PubChem CID 55409593) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile
PubChem CID55409593
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CNc3ccc(C#N)cc3)CC2)cc1OC
InChIInChI=1S/C21H24N4O5S/c1-29-19-8-7-18(13-20(19)30-2)31(27,28)25-11-9-24(10-12-25)21(26)15-23-17-5-3-16(14-22)4-6-17/h3-8,13,23H,9-12,15H2,1-2H3
InChIKeyUQGNJOYPBSCSGJ-UHFFFAOYSA-N
XLogP1.52
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
CID 2051859
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoate
CID 2051858
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone
CID 55897884
4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 2548087
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 35737228
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 60895306
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051856
4-(3,4-dimethoxyphenyl)sulfonyl-N-pentan-2-ylpiperazine-1-carboxamide
CID 46486070
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 9435637
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone
CID 55848243

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile?
The IUPAC name of 4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile (CID 55409593) is 4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile?
The canonical SMILES for 4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile is COc1ccc(S(=O)(=O)N2CCN(C(=O)CNc3ccc(C#N)cc3)CC2)cc1OC.
What is the InChIKey of 4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile?
The InChIKey is UQGNJOYPBSCSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-29-19-8-7-18(13-20(19)30-2)31(27,28)25-11-9-24(10-12-25)21(26)15-23-17-5-3-16(14-22)4-6-17/h3-8,13,23H,9-12,15H2,1-2H3.
What are the key properties of 4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile?
4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile has a molecular weight of 444.51 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile is sourced from PubChem (CID 55409593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).