methyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate

C20H23N3O6S2 — CID 55539490

IUPACmethyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H23N3O6S2/c1-29-20(24)18-15-17(31(21,27)28)7-8-19(18)22-10-12-23(13-11-22)30(25,26)14-9-16-5-3-2-4-6-16/h2-9,14-15H,10-13H2,1H3,(H2,21,27,28)/b14-9+
InChIKeyKUGAMEFPHISIBB-NTEUORMPSA-N
MW465.55 g/mol
LogP1.24
Rot. Bonds6

About methyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate

methyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate (PubChem CID 55539490) has the molecular formula C20H23N3O6S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is methyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
PubChem CID55539490
Molecular FormulaC20H23N3O6S2
Molecular Weight465.55 g/mol
Exact Mass465.10
IUPAC Namemethyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H23N3O6S2/c1-29-20(24)18-15-17(31(21,27)28)7-8-19(18)22-10-12-23(13-11-22)30(25,26)14-9-16-5-3-2-4-6-16/h2-9,14-15H,10-13H2,1H3,(H2,21,27,28)/b14-9+
InChIKeyKUGAMEFPHISIBB-NTEUORMPSA-N
XLogP1.24
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate
CID 55534420
methyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55540068
methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539991
methyl 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539415
methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate
CID 56821954
methyl 2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-5-sulfamoylbenzoate
CID 55534293
methyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate
CID 55533626
methyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate
CID 55544412
dimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 6145858
1-phenyl-4-(2-phenylethenylsulfonyl)piperazine
CID 877215
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
1-(4-methoxyphenyl)-4-(2-phenylethenylsulfonyl)piperazine
CID 1192953

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate?
The IUPAC name of methyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate (CID 55539490) is methyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate?
The canonical SMILES for methyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate is COC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of methyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate?
The InChIKey is KUGAMEFPHISIBB-NTEUORMPSA-N. The full InChI is InChI=1S/C20H23N3O6S2/c1-29-20(24)18-15-17(31(21,27)28)7-8-19(18)22-10-12-23(13-11-22)30(25,26)14-9-16-5-3-2-4-6-16/h2-9,14-15H,10-13H2,1H3,(H2,21,27,28)/b14-9+.
What are the key properties of methyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate?
methyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate has a molecular weight of 465.55 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate is sourced from PubChem (CID 55539490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).