methyl 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate

C20H18F3N3O4S — CID 155272037

IUPACmethyl 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1
InChIInChI=1S/C20H18F3N3O4S/c1-3-13-5-6-14(19(27)30-2)11-18(13)31(28,29)25-16-12-15(20(21,22)23)7-8-17(16)26-10-4-9-24-26/h4-12,25H,3H2,1-2H3
InChIKeyXMKDTAHFKZBVAF-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.04
Rot. Bonds6

About methyl 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate

methyl 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 155272037) has the molecular formula C20H18F3N3O4S and a molecular weight of 453.44 g/mol. Its IUPAC name is methyl 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID155272037
Molecular FormulaC20H18F3N3O4S
Molecular Weight453.44 g/mol
Exact Mass453.10
IUPAC Namemethyl 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1
InChIInChI=1S/C20H18F3N3O4S/c1-3-13-5-6-14(19(27)30-2)11-18(13)31(28,29)25-16-12-15(20(21,22)23)7-8-17(16)26-10-4-9-24-26/h4-12,25H,3H2,1-2H3
InChIKeyXMKDTAHFKZBVAF-UHFFFAOYSA-N
XLogP4.04
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoate
CID 122196576
methyl 4-({[4-(1H-pyrazol-1-yl)phenyl]sulfonyl}amino)benzoate
CID 16022105
4-Fluoro-3-[(2-fluoro-6-pyrazol-1-ylphenyl)sulfamoyl]benzoic acid
CID 72114195
4-[(2-Fluoro-6-pyrazol-1-ylphenyl)sulfamoyl]benzoic acid
CID 72139405
2-Methyl-5-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 17504245
3,4-Dimethyl-5-[methyl-[(1-phenylpyrazol-4-yl)methyl]sulfamoyl]benzoic acid
CID 25505491
4-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
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Methyl 4-[5-(difluoromethyl)-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate
CID 10645070
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4-Ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 60531720
methyl 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 146432958
Methyl 3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-pyrazol-1-ylbenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 155272037) is methyl 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is CCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1.
What is the InChIKey of methyl 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is XMKDTAHFKZBVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S/c1-3-13-5-6-14(19(27)30-2)11-18(13)31(28,29)25-16-12-15(20(21,22)23)7-8-17(16)26-10-4-9-24-26/h4-12,25H,3H2,1-2H3.
What are the key properties of methyl 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
methyl 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 453.44 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 155272037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).