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

C20H18F3N3O4S — CID 155718001

IUPACmethyl 3-[1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate
SMILESCOC(=O)c1cccc(C(C)S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)c1
InChIInChI=1S/C20H18F3N3O4S/c1-13(14-5-3-6-15(11-14)19(27)30-2)31(28,29)25-17-12-16(20(21,22)23)7-8-18(17)26-10-4-9-24-26/h3-13,25H,1-2H3
InChIKeyBQCZWLPGVKFCPZ-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.18
Rot. Bonds6

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

methyl 3-[1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate (PubChem CID 155718001) has the molecular formula C20H18F3N3O4S and a molecular weight of 453.44 g/mol. Its IUPAC name is methyl 3-[1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate
PubChem CID155718001
Molecular FormulaC20H18F3N3O4S
Molecular Weight453.44 g/mol
Exact Mass453.10
IUPAC Namemethyl 3-[1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate
SMILESCOC(=O)c1cccc(C(C)S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)c1
InChIInChI=1S/C20H18F3N3O4S/c1-13(14-5-3-6-15(11-14)19(27)30-2)31(28,29)25-17-12-16(20(21,22)23)7-8-18(17)26-10-4-9-24-26/h3-13,25H,1-2H3
InChIKeyBQCZWLPGVKFCPZ-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
2-Methyl-5-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 17504245
4-Ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 60531720
methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate
CID 67199208
methyl 4-[(E)-4-methyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-en-2-yl]benzoate
CID 68156621
methyl 4-(4-methyl-1-(4-(4-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)pent-1-en-2-yl)benzoate
CID 68156624
methyl 4-[(Z)-4-methyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-en-2-yl]benzoate
CID 68178604
Methyl 3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-pyrazol-1-ylbenzoate
CID 150892004
Methyl 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155272037
4-Ethyl-3-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid
CID 155280076
Methyl 4-[4-methyl-5-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-enyl]benzoate
CID 172824390

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate?
The IUPAC name of methyl 3-[1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate (CID 155718001) is methyl 3-[1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate.
What is the SMILES notation for methyl 3-[1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate?
The canonical SMILES for methyl 3-[1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate is COC(=O)c1cccc(C(C)S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)c1.
What is the InChIKey of methyl 3-[1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate?
The InChIKey is BQCZWLPGVKFCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S/c1-13(14-5-3-6-15(11-14)19(27)30-2)31(28,29)25-17-12-16(20(21,22)23)7-8-18(17)26-10-4-9-24-26/h3-13,25H,1-2H3.
What are the key properties of methyl 3-[1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate?
methyl 3-[1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate has a molecular weight of 453.44 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate is sourced from PubChem (CID 155718001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).