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

C19H18F3NO7S — CID 55905259

IUPACdimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N(C)Cc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C19H18F3NO7S/c1-23(11-12-4-7-14(8-5-12)30-19(20,21)22)31(26,27)16-10-13(17(24)28-2)6-9-15(16)18(25)29-3/h4-10H,11H2,1-3H3
InChIKeyGGRVAINTDHBRTA-UHFFFAOYSA-N
MW461.41 g/mol
LogP2.98
Rot. Bonds7

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

dimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate (PubChem CID 55905259) has the molecular formula C19H18F3NO7S and a molecular weight of 461.41 g/mol. Its IUPAC name is dimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate
PubChem CID55905259
Molecular FormulaC19H18F3NO7S
Molecular Weight461.41 g/mol
Exact Mass461.08
IUPAC Namedimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N(C)Cc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C19H18F3NO7S/c1-23(11-12-4-7-14(8-5-12)30-19(20,21)22)31(26,27)16-10-13(17(24)28-2)6-9-15(16)18(25)29-3/h4-10H,11H2,1-3H3
InChIKeyGGRVAINTDHBRTA-UHFFFAOYSA-N
XLogP2.98
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate
CID 55352617
methyl 4-[[(4-methoxyphenyl)methyl-methylsulfamoyl]methyl]benzoate
CID 46770861
dimethyl 2-[1-aminopropan-2-yl(methyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 119982418
methyl 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate
CID 67966857
methyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate
CID 99606757
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631
methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate
CID 35306104
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate
CID 102931370
N-methyl-1,3-dioxo-N-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-sulfonamide
CID 56561993
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide
CID 159993628

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate (CID 55905259) is dimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N(C)Cc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of dimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate?
The InChIKey is GGRVAINTDHBRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO7S/c1-23(11-12-4-7-14(8-5-12)30-19(20,21)22)31(26,27)16-10-13(17(24)28-2)6-9-15(16)18(25)29-3/h4-10H,11H2,1-3H3.
What are the key properties of dimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate?
dimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate has a molecular weight of 461.41 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 55905259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).