methyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate

C19H27N3O5S — CID 8689645

IUPACmethyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H27N3O5S/c1-27-19(24)8-5-10-20-18(23)16-21-11-13-22(14-12-21)28(25,26)15-9-17-6-3-2-4-7-17/h2-4,6-7,9,15H,5,8,10-14,16H2,1H3,(H,20,23)/b15-9+
InChIKeyYNGLFEFKGGQCMJ-OQLLNIDSSA-N
MW409.51 g/mol
LogP0.67
Rot. Bonds9

About methyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate

methyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate (PubChem CID 8689645) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is methyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate
PubChem CID8689645
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Namemethyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H27N3O5S/c1-27-19(24)8-5-10-20-18(23)16-21-11-13-22(14-12-21)28(25,26)15-9-17-6-3-2-4-7-17/h2-4,6-7,9,15H,5,8,10-14,16H2,1H3,(H,20,23)/b15-9+
InChIKeyYNGLFEFKGGQCMJ-OQLLNIDSSA-N
XLogP0.67
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate with MolForge

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Related Compounds

N-[(2R)-3-methylbutan-2-yl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 8553828
(2S)-2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide
CID 8689701
N-(3,5-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 2655992
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 2685860
N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 8689395
dimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 6145858
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8748884
N-(2,5-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 6214863
2-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 24556061
methyl 4-[[2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]butanoate
CID 30965418
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 2656048

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate (CID 8689645) is methyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of methyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate?
The InChIKey is YNGLFEFKGGQCMJ-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-27-19(24)8-5-10-20-18(23)16-21-11-13-22(14-12-21)28(25,26)15-9-17-6-3-2-4-7-17/h2-4,6-7,9,15H,5,8,10-14,16H2,1H3,(H,20,23)/b15-9+.
What are the key properties of methyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate?
methyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate has a molecular weight of 409.51 g/mol, XLogP of 0.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate is sourced from PubChem (CID 8689645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).