dimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate

C18H16F3NO6S — CID 24580786

IUPACdimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc(C)c(C(F)(F)F)c2)c1
InChIInChI=1S/C18H16F3NO6S/c1-10-4-6-12(9-14(10)18(19,20)21)22-29(25,26)15-8-11(16(23)27-2)5-7-13(15)17(24)28-3/h4-9,22H,1-3H3
InChIKeyYFDVDDWPAAVLLI-UHFFFAOYSA-N
MW431.39 g/mol
LogP3.39
Rot. Bonds5

About dimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate

dimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate (PubChem CID 24580786) has the molecular formula C18H16F3NO6S and a molecular weight of 431.39 g/mol. Its IUPAC name is dimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
PubChem CID24580786
Molecular FormulaC18H16F3NO6S
Molecular Weight431.39 g/mol
Exact Mass431.07
IUPAC Namedimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc(C)c(C(F)(F)F)c2)c1
InChIInChI=1S/C18H16F3NO6S/c1-10-4-6-12(9-14(10)18(19,20)21)22-29(25,26)15-8-11(16(23)27-2)5-7-13(15)17(24)28-3/h4-9,22H,1-3H3
InChIKeyYFDVDDWPAAVLLI-UHFFFAOYSA-N
XLogP3.39
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-[(3,4-dimethylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26952290
dimethyl 2-[(3-iodo-4-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26950536
dimethyl 2-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 24591390
methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 99600303
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
methyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35506738
3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 45291384
dimethyl 2-[(4,5-dimethoxy-2-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26949768
dimethyl 2-[(4-chloro-2-methoxy-5-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 29424922
methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 17480007
methyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate
CID 8519727
dimethyl 2-[(5-chloro-2-fluorophenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 4794038

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate (CID 24580786) is dimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc(C)c(C(F)(F)F)c2)c1.
What is the InChIKey of dimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate?
The InChIKey is YFDVDDWPAAVLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO6S/c1-10-4-6-12(9-14(10)18(19,20)21)22-29(25,26)15-8-11(16(23)27-2)5-7-13(15)17(24)28-3/h4-9,22H,1-3H3.
What are the key properties of dimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate?
dimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate has a molecular weight of 431.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 24580786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).