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

C19H17F3N2O7S — CID 24591390

IUPACdimethyl 2-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc(NC(C)=O)cc2C(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O7S/c1-10(25)23-12-5-7-15(14(9-12)19(20,21)22)24-32(28,29)16-8-11(17(26)30-2)4-6-13(16)18(27)31-3/h4-9,24H,1-3H3,(H,23,25)
InChIKeyRVFHCSHENXJTAH-UHFFFAOYSA-N
MW474.41 g/mol
LogP3.04
Rot. Bonds6

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

dimethyl 2-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate (PubChem CID 24591390) has the molecular formula C19H17F3N2O7S and a molecular weight of 474.41 g/mol. Its IUPAC name is dimethyl 2-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
PubChem CID24591390
Molecular FormulaC19H17F3N2O7S
Molecular Weight474.41 g/mol
Exact Mass474.07
IUPAC Namedimethyl 2-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc(NC(C)=O)cc2C(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O7S/c1-10(25)23-12-5-7-15(14(9-12)19(20,21)22)24-32(28,29)16-8-11(17(26)30-2)4-6-13(16)18(27)31-3/h4-9,24H,1-3H3,(H,23,25)
InChIKeyRVFHCSHENXJTAH-UHFFFAOYSA-N
XLogP3.04
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 24580786
4-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 24591397
N-[4-(benzenesulfonamido)-3-(trifluoromethyl)phenyl]acetamide
CID 24591363
N-[4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-(trifluoromethyl)phenyl]acetamide
CID 24591375
methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 99600303
dimethyl 2-[(3,4-dimethylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26952290
dimethyl 2-[(5-chloro-2-fluorophenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 4794038
dimethyl 2-[[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 24502350
dimethyl 2-[(4,5-dimethoxy-2-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26949768
dimethyl 2-[(3-iodo-4-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26950536
dimethyl 2-[(4-chloro-2-methoxy-5-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 29424922
N-[4-[(3,4-diethoxyphenyl)sulfonylamino]-3-(trifluoromethyl)phenyl]acetamide
CID 24604753

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate (CID 24591390) is dimethyl 2-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc(NC(C)=O)cc2C(F)(F)F)c1.
What is the InChIKey of dimethyl 2-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate?
The InChIKey is RVFHCSHENXJTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O7S/c1-10(25)23-12-5-7-15(14(9-12)19(20,21)22)24-32(28,29)16-8-11(17(26)30-2)4-6-13(16)18(27)31-3/h4-9,24H,1-3H3,(H,23,25).
What are the key properties of dimethyl 2-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate?
dimethyl 2-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate has a molecular weight of 474.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 24591390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).