methyl 3-[[5-cyano-4-fluoro-2-(3-fluorophenyl)phenyl]sulfamoyl]-4-methoxybenzoate

C22H16F2N2O5S — CID 155271363

IUPACmethyl 3-[[5-cyano-4-fluoro-2-(3-fluorophenyl)phenyl]sulfamoyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(C#N)c(F)cc2-c2cccc(F)c2)c1
InChIInChI=1S/C22H16F2N2O5S/c1-30-20-7-6-14(22(27)31-2)10-21(20)32(28,29)26-19-9-15(12-25)18(24)11-17(19)13-4-3-5-16(23)8-13/h3-11,26H,1-2H3
InChIKeyRVZBUBJNVVCWLQ-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.10
Rot. Bonds6

About methyl 3-[[5-cyano-4-fluoro-2-(3-fluorophenyl)phenyl]sulfamoyl]-4-methoxybenzoate

methyl 3-[[5-cyano-4-fluoro-2-(3-fluorophenyl)phenyl]sulfamoyl]-4-methoxybenzoate (PubChem CID 155271363) has the molecular formula C22H16F2N2O5S and a molecular weight of 458.44 g/mol. Its IUPAC name is methyl 3-[[5-cyano-4-fluoro-2-(3-fluorophenyl)phenyl]sulfamoyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-cyano-4-fluoro-2-(3-fluorophenyl)phenyl]sulfamoyl]-4-methoxybenzoate
PubChem CID155271363
Molecular FormulaC22H16F2N2O5S
Molecular Weight458.44 g/mol
Exact Mass458.07
IUPAC Namemethyl 3-[[5-cyano-4-fluoro-2-(3-fluorophenyl)phenyl]sulfamoyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(C#N)c(F)cc2-c2cccc(F)c2)c1
InChIInChI=1S/C22H16F2N2O5S/c1-30-20-7-6-14(22(27)31-2)10-21(20)32(28,29)26-19-9-15(12-25)18(24)11-17(19)13-4-3-5-16(23)8-13/h3-11,26H,1-2H3
InChIKeyRVZBUBJNVVCWLQ-UHFFFAOYSA-N
XLogP4.10
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[5-cyano-4-fluoro-2-(3-fluorophenyl)phenyl]sulfamoyl]-4-methoxybenzoate with MolForge

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Related Compounds

methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271434
methyl 4-bromo-3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271636
methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271954
methyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271358
(3-fluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974215
[(1S)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 31093140
[(1R)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 31093144
methyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate
CID 47946553
methyl 4-methoxy-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate
CID 3481209
methyl 3-(benzenesulfonamido)-4-methoxybenzoate
CID 3804370
3-(3-fluorophenyl)-4-methoxybenzoic acid
CID 39349091
1-[3-(3-fluorophenyl)-4-methoxyphenyl]ethanone
CID 82541241

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-cyano-4-fluoro-2-(3-fluorophenyl)phenyl]sulfamoyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[5-cyano-4-fluoro-2-(3-fluorophenyl)phenyl]sulfamoyl]-4-methoxybenzoate (CID 155271363) is methyl 3-[[5-cyano-4-fluoro-2-(3-fluorophenyl)phenyl]sulfamoyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[5-cyano-4-fluoro-2-(3-fluorophenyl)phenyl]sulfamoyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[5-cyano-4-fluoro-2-(3-fluorophenyl)phenyl]sulfamoyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(C#N)c(F)cc2-c2cccc(F)c2)c1.
What is the InChIKey of methyl 3-[[5-cyano-4-fluoro-2-(3-fluorophenyl)phenyl]sulfamoyl]-4-methoxybenzoate?
The InChIKey is RVZBUBJNVVCWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O5S/c1-30-20-7-6-14(22(27)31-2)10-21(20)32(28,29)26-19-9-15(12-25)18(24)11-17(19)13-4-3-5-16(23)8-13/h3-11,26H,1-2H3.
What are the key properties of methyl 3-[[5-cyano-4-fluoro-2-(3-fluorophenyl)phenyl]sulfamoyl]-4-methoxybenzoate?
methyl 3-[[5-cyano-4-fluoro-2-(3-fluorophenyl)phenyl]sulfamoyl]-4-methoxybenzoate has a molecular weight of 458.44 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-cyano-4-fluoro-2-(3-fluorophenyl)phenyl]sulfamoyl]-4-methoxybenzoate is sourced from PubChem (CID 155271363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).