dimethyl 2-[[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate

C19H17F3N2O7S — CID 24502350

IUPACdimethyl 2-[[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccccc2C(=O)NCC(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O7S/c1-30-17(26)11-7-8-13(18(27)31-2)15(9-11)32(28,29)24-14-6-4-3-5-12(14)16(25)23-10-19(20,21)22/h3-9,24H,10H2,1-2H3,(H,23,25)
InChIKeyPGVPVMRLKVFGJN-UHFFFAOYSA-N
MW474.41 g/mol
LogP2.35
Rot. Bonds7

About dimethyl 2-[[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate (PubChem CID 24502350) has the molecular formula C19H17F3N2O7S and a molecular weight of 474.41 g/mol. Its IUPAC name is dimethyl 2-[[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
PubChem CID24502350
Molecular FormulaC19H17F3N2O7S
Molecular Weight474.41 g/mol
Exact Mass474.07
IUPAC Namedimethyl 2-[[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccccc2C(=O)NCC(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O7S/c1-30-17(26)11-7-8-13(18(27)31-2)15(9-11)32(28,29)24-14-6-4-3-5-12(14)16(25)23-10-19(20,21)22/h3-9,24H,10H2,1-2H3,(H,23,25)
InChIKeyPGVPVMRLKVFGJN-UHFFFAOYSA-N
XLogP2.35
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 2-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 26268965
2-[(2-fluorophenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 8843582
2-[(5-chloro-2-methylphenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 38890994
dimethyl 2-[(5-chloro-2-fluorophenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 4794038
4-chloro-3-[(2-methoxyphenyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 37064210
3-[(2-methoxycarbonylphenyl)sulfamoyl]-4-methylbenzoic acid
CID 24502065
methyl 3-[(2-ethoxycarbonylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507362
dimethyl 2-(quinolin-8-ylsulfamoyl)benzene-1,4-dicarboxylate
CID 24502183
dimethyl 2-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 24591390
3-(cyclopropylsulfamoyl)-4-methoxy-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzamide
CID 34758523
methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 99600303
2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 8843607

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate (CID 24502350) is dimethyl 2-[[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccccc2C(=O)NCC(F)(F)F)c1.
What is the InChIKey of dimethyl 2-[[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate?
The InChIKey is PGVPVMRLKVFGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O7S/c1-30-17(26)11-7-8-13(18(27)31-2)15(9-11)32(28,29)24-14-6-4-3-5-12(14)16(25)23-10-19(20,21)22/h3-9,24H,10H2,1-2H3,(H,23,25).
What are the key properties of dimethyl 2-[[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate has a molecular weight of 474.41 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 24502350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).