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

C18H20FN3O6S2 — CID 55540068

IUPACmethyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H20FN3O6S2/c1-28-18(23)14-12-13(29(20,24)25)6-7-16(14)21-8-10-22(11-9-21)30(26,27)17-5-3-2-4-15(17)19/h2-7,12H,8-11H2,1H3,(H2,20,24,25)
InChIKeyHRMPLKAQHBLVEC-UHFFFAOYSA-N
MW457.51 g/mol
LogP0.77
Rot. Bonds5

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

methyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate (PubChem CID 55540068) has the molecular formula C18H20FN3O6S2 and a molecular weight of 457.51 g/mol. Its IUPAC name is methyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
PubChem CID55540068
Molecular FormulaC18H20FN3O6S2
Molecular Weight457.51 g/mol
Exact Mass457.08
IUPAC Namemethyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H20FN3O6S2/c1-28-18(23)14-12-13(29(20,24)25)6-7-16(14)21-8-10-22(11-9-21)30(26,27)17-5-3-2-4-15(17)19/h2-7,12H,8-11H2,1H3,(H2,20,24,25)
InChIKeyHRMPLKAQHBLVEC-UHFFFAOYSA-N
XLogP0.77
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate?
The IUPAC name of methyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate (CID 55540068) is methyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate?
The canonical SMILES for methyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate is COC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of methyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate?
The InChIKey is HRMPLKAQHBLVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O6S2/c1-28-18(23)14-12-13(29(20,24)25)6-7-16(14)21-8-10-22(11-9-21)30(26,27)17-5-3-2-4-15(17)19/h2-7,12H,8-11H2,1H3,(H2,20,24,25).
What are the key properties of methyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate?
methyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate has a molecular weight of 457.51 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate is sourced from PubChem (CID 55540068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).