methyl 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]benzoate

C21H16F3NO4S — CID 127030331

IUPACmethyl 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2cc(F)ccc2F)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H16F3NO4S/c1-29-21(26)15-4-2-14(3-5-15)13-25(20-12-17(23)8-11-19(20)24)30(27,28)18-9-6-16(22)7-10-18/h2-12H,13H2,1H3
InChIKeyNIAFKLUKSJLVNF-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.29
Rot. Bonds6

About methyl 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]benzoate

methyl 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]benzoate (PubChem CID 127030331) has the molecular formula C21H16F3NO4S and a molecular weight of 435.42 g/mol. Its IUPAC name is methyl 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]benzoate
PubChem CID127030331
Molecular FormulaC21H16F3NO4S
Molecular Weight435.42 g/mol
Exact Mass435.08
IUPAC Namemethyl 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2cc(F)ccc2F)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H16F3NO4S/c1-29-21(26)15-4-2-14(3-5-15)13-25(20-12-17(23)8-11-19(20)24)30(27,28)18-9-6-16(22)7-10-18/h2-12H,13H2,1H3
InChIKeyNIAFKLUKSJLVNF-UHFFFAOYSA-N
XLogP4.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]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 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]benzoate?
The IUPAC name of methyl 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]benzoate (CID 127030331) is methyl 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]benzoate?
The canonical SMILES for methyl 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]benzoate is COC(=O)c1ccc(CN(c2cc(F)ccc2F)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]benzoate?
The InChIKey is NIAFKLUKSJLVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO4S/c1-29-21(26)15-4-2-14(3-5-15)13-25(20-12-17(23)8-11-19(20)24)30(27,28)18-9-6-16(22)7-10-18/h2-12H,13H2,1H3.
What are the key properties of methyl 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]benzoate?
methyl 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]benzoate has a molecular weight of 435.42 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]benzoate is sourced from PubChem (CID 127030331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).