methyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate

C21H25N3O7S — CID 55544412

IUPACmethyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C21H25N3O7S/c1-29-18-7-4-14(12-19(18)30-2)20(25)24-10-8-23(9-11-24)17-6-5-15(32(22,27)28)13-16(17)21(26)31-3/h4-7,12-13H,8-11H2,1-3H3,(H2,22,27,28)
InChIKeyHCEUIISUCRUWOS-UHFFFAOYSA-N
MW463.51 g/mol
LogP1.10
Rot. Bonds6

About methyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate

methyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate (PubChem CID 55544412) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is methyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate
PubChem CID55544412
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Namemethyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C21H25N3O7S/c1-29-18-7-4-14(12-19(18)30-2)20(25)24-10-8-23(9-11-24)17-6-5-15(32(22,27)28)13-16(17)21(26)31-3/h4-7,12-13H,8-11H2,1-3H3,(H2,22,27,28)
InChIKeyHCEUIISUCRUWOS-UHFFFAOYSA-N
XLogP1.10
TPSA128.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate
CID 55534420
methyl 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539415
methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539991
(4-aminophenyl)-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 108934968
4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 26534473
methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate
CID 56821954
methyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate
CID 113078463
methyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55540068
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 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539490
(3,4-dimethoxyphenyl)-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 31824614

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate?
The IUPAC name of methyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate (CID 55544412) is methyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate?
The canonical SMILES for methyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate is COC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of methyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate?
The InChIKey is HCEUIISUCRUWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-29-18-7-4-14(12-19(18)30-2)20(25)24-10-8-23(9-11-24)17-6-5-15(32(22,27)28)13-16(17)21(26)31-3/h4-7,12-13H,8-11H2,1-3H3,(H2,22,27,28).
What are the key properties of methyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate?
methyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate has a molecular weight of 463.51 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate is sourced from PubChem (CID 55544412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).