methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate

C19H21N3O5S — CID 55534420

IUPACmethyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C19H21N3O5S/c1-27-19(24)16-13-15(28(20,25)26)7-8-17(16)21-9-11-22(12-10-21)18(23)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H2,20,25,26)
InChIKeyGGPABEINTVNYLY-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.08
Rot. Bonds4

About methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate

methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate (PubChem CID 55534420) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate
PubChem CID55534420
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Namemethyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C19H21N3O5S/c1-27-19(24)16-13-15(28(20,25)26)7-8-17(16)21-9-11-22(12-10-21)18(23)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H2,20,25,26)
InChIKeyGGPABEINTVNYLY-UHFFFAOYSA-N
XLogP1.08
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate
CID 55544412
methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358
methyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539490
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
4-(4-benzoylpiperazine-1-carbonyl)benzenesulfonamide
CID 146048142
methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate
CID 56821954
4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 26534473
methyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate
CID 55533626
methyl 2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-5-sulfamoylbenzoate
CID 55534293
methyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate
CID 132548762

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate?
The IUPAC name of methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate (CID 55534420) is methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate?
The canonical SMILES for methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate is COC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate?
The InChIKey is GGPABEINTVNYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-27-19(24)16-13-15(28(20,25)26)7-8-17(16)21-9-11-22(12-10-21)18(23)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H2,20,25,26).
What are the key properties of methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate?
methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate has a molecular weight of 403.46 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate is sourced from PubChem (CID 55534420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).