dimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate

C24H27N3O7S — CID 6145858

IUPACdimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C24H27N3O7S/c1-33-23(29)19-8-9-20(24(30)34-2)21(16-19)25-22(28)17-26-11-13-27(14-12-26)35(31,32)15-10-18-6-4-3-5-7-18/h3-10,15-16H,11-14,17H2,1-2H3,(H,25,28)/b15-10+
InChIKeyBDGXKYZFOWLPPZ-XNTDXEJSSA-N
MW501.56 g/mol
LogP1.82
Rot. Bonds8

About dimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 6145858) has the molecular formula C24H27N3O7S and a molecular weight of 501.56 g/mol. Its IUPAC name is dimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID6145858
Molecular FormulaC24H27N3O7S
Molecular Weight501.56 g/mol
Exact Mass501.16
IUPAC Namedimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C24H27N3O7S/c1-33-23(29)19-8-9-20(24(30)34-2)21(16-19)25-22(28)17-26-11-13-27(14-12-26)35(31,32)15-10-18-6-4-3-5-7-18/h3-10,15-16H,11-14,17H2,1-2H3,(H,25,28)/b15-10+
InChIKeyBDGXKYZFOWLPPZ-XNTDXEJSSA-N
XLogP1.82
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 2685860
N-(2,5-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 6214863
N-(3,5-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 2655992
methyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate
CID 8689645
N-[(2R)-3-methylbutan-2-yl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 8553828
N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 27183959
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 2656048
dimethyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 2414666
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 30790468
dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110688899
methyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539490
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8748884

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate (CID 6145858) is dimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1.
What is the InChIKey of dimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is BDGXKYZFOWLPPZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C24H27N3O7S/c1-33-23(29)19-8-9-20(24(30)34-2)21(16-19)25-22(28)17-26-11-13-27(14-12-26)35(31,32)15-10-18-6-4-3-5-7-18/h3-10,15-16H,11-14,17H2,1-2H3,(H,25,28)/b15-10+.
What are the key properties of dimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 501.56 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 6145858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).