methyl 3-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate

C22H23FN4O5S — CID 42276773

IUPACmethyl 3-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESCCc1cc(C(=O)NCc2cc(NS(=O)(=O)c3ccc(F)cc3)cc(C(=O)OC)c2)n(C)n1
InChIInChI=1S/C22H23FN4O5S/c1-4-17-12-20(27(2)25-17)21(28)24-13-14-9-15(22(29)32-3)11-18(10-14)26-33(30,31)19-7-5-16(23)6-8-19/h5-12,26H,4,13H2,1-3H3,(H,24,28)
InChIKeyZSOPLJHASYAUOD-UHFFFAOYSA-N
MW474.51 g/mol
LogP2.64
Rot. Bonds8

About methyl 3-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate

methyl 3-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate (PubChem CID 42276773) has the molecular formula C22H23FN4O5S and a molecular weight of 474.51 g/mol. Its IUPAC name is methyl 3-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate
PubChem CID42276773
Molecular FormulaC22H23FN4O5S
Molecular Weight474.51 g/mol
Exact Mass474.14
IUPAC Namemethyl 3-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESCCc1cc(C(=O)NCc2cc(NS(=O)(=O)c3ccc(F)cc3)cc(C(=O)OC)c2)n(C)n1
InChIInChI=1S/C22H23FN4O5S/c1-4-17-12-20(27(2)25-17)21(28)24-13-14-9-15(22(29)32-3)11-18(10-14)26-33(30,31)19-7-5-16(23)6-8-19/h5-12,26H,4,13H2,1-3H3,(H,24,28)
InChIKeyZSOPLJHASYAUOD-UHFFFAOYSA-N
XLogP2.64
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 3-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate (CID 42276773) is methyl 3-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate is CCc1cc(C(=O)NCc2cc(NS(=O)(=O)c3ccc(F)cc3)cc(C(=O)OC)c2)n(C)n1.
What is the InChIKey of methyl 3-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate?
The InChIKey is ZSOPLJHASYAUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O5S/c1-4-17-12-20(27(2)25-17)21(28)24-13-14-9-15(22(29)32-3)11-18(10-14)26-33(30,31)19-7-5-16(23)6-8-19/h5-12,26H,4,13H2,1-3H3,(H,24,28).
What are the key properties of methyl 3-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate?
methyl 3-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate has a molecular weight of 474.51 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 42276773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).