methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate

C20H23N3O5S — CID 655078

IUPACmethyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C20H23N3O5S/c1-22-10-12-23(13-11-22)29(26,27)18-8-6-15(7-9-18)19(24)21-17-5-3-4-16(14-17)20(25)28-2/h3-9,14H,10-13H2,1-2H3,(H,21,24)
InChIKeyXHMUSGJAKKZYRZ-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.66
Rot. Bonds5

About methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate

methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate (PubChem CID 655078) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
PubChem CID655078
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Namemethyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C20H23N3O5S/c1-22-10-12-23(13-11-22)29(26,27)18-8-6-15(7-9-18)19(24)21-17-5-3-4-16(14-17)20(25)28-2/h3-9,14H,10-13H2,1-2H3,(H,21,24)
InChIKeyXHMUSGJAKKZYRZ-UHFFFAOYSA-N
XLogP1.66
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate (CID 655078) is methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1.
What is the InChIKey of methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate?
The InChIKey is XHMUSGJAKKZYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-22-10-12-23(13-11-22)29(26,27)18-8-6-15(7-9-18)19(24)21-17-5-3-4-16(14-17)20(25)28-2/h3-9,14H,10-13H2,1-2H3,(H,21,24).
What are the key properties of methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate?
methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate has a molecular weight of 417.49 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate is sourced from PubChem (CID 655078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).