dimethyl 5-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzene-1,3-dicarboxylate

C20H18FN3O6S — CID 138994558

IUPACdimethyl 5-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2cc(C)nn2-c2ccc(F)cc2)c1
InChIInChI=1S/C20H18FN3O6S/c1-12-8-18(24(22-12)16-6-4-15(21)5-7-16)23-31(27,28)17-10-13(19(25)29-2)9-14(11-17)20(26)30-3/h4-11,23H,1-3H3
InChIKeyMXYONNWVQIADCI-UHFFFAOYSA-N
MW447.44 g/mol
LogP2.69
Rot. Bonds6

About dimethyl 5-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzene-1,3-dicarboxylate (PubChem CID 138994558) has the molecular formula C20H18FN3O6S and a molecular weight of 447.44 g/mol. Its IUPAC name is dimethyl 5-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzene-1,3-dicarboxylate
PubChem CID138994558
Molecular FormulaC20H18FN3O6S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC Namedimethyl 5-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2cc(C)nn2-c2ccc(F)cc2)c1
InChIInChI=1S/C20H18FN3O6S/c1-12-8-18(24(22-12)16-6-4-15(21)5-7-16)23-31(27,28)17-10-13(19(25)29-2)9-14(11-17)20(26)30-3/h4-11,23H,1-3H3
InChIKeyMXYONNWVQIADCI-UHFFFAOYSA-N
XLogP2.69
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate
CID 138994554
methyl 4-[(5-methyl-2-phenylpyrazol-3-yl)sulfamoyl]benzoate
CID 138994557
methyl 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate
CID 138994607
methyl 4-methyl-3-[(5-methyl-2-phenylpyrazol-3-yl)sulfamoyl]benzoate
CID 167852846
dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 1050459
methyl 2-methyl-5-[(5-methyl-2-phenylpyrazol-3-yl)sulfamoyl]pyridine-3-carboxylate
CID 139009903
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 112805705
methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753214
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-methylbenzamide
CID 112805726
methyl 2,6-dimethoxy-3-[(5-methyl-2-phenylpyrazol-3-yl)sulfamoyl]benzoate
CID 167870345
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-methylbutanamide
CID 45153613
4-(difluoromethoxy)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]benzamide
CID 112805768

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzene-1,3-dicarboxylate (CID 138994558) is dimethyl 5-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2cc(C)nn2-c2ccc(F)cc2)c1.
What is the InChIKey of dimethyl 5-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzene-1,3-dicarboxylate?
The InChIKey is MXYONNWVQIADCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O6S/c1-12-8-18(24(22-12)16-6-4-15(21)5-7-16)23-31(27,28)17-10-13(19(25)29-2)9-14(11-17)20(26)30-3/h4-11,23H,1-3H3.
What are the key properties of dimethyl 5-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzene-1,3-dicarboxylate has a molecular weight of 447.44 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 138994558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).