methyl 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoate

C24H20FN3O4S — CID 122196576

IUPACmethyl 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C24H20FN3O4S/c1-32-24(29)22-11-10-20(25)13-23(22)27-33(30,31)21-9-5-8-18(12-21)19-14-26-28(16-19)15-17-6-3-2-4-7-17/h2-14,16,27H,15H2,1H3
InChIKeyBKVNVQAJGRLKBT-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.32
Rot. Bonds7

About methyl 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoate

methyl 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoate (PubChem CID 122196576) has the molecular formula C24H20FN3O4S and a molecular weight of 465.51 g/mol. Its IUPAC name is methyl 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoate
PubChem CID122196576
Molecular FormulaC24H20FN3O4S
Molecular Weight465.51 g/mol
Exact Mass465.12
IUPAC Namemethyl 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C24H20FN3O4S/c1-32-24(29)22-11-10-20(25)13-23(22)27-33(30,31)21-9-5-8-18(12-21)19-14-26-28(16-19)15-17-6-3-2-4-7-17/h2-14,16,27H,15H2,1H3
InChIKeyBKVNVQAJGRLKBT-UHFFFAOYSA-N
XLogP4.32
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoate?
The IUPAC name of methyl 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoate (CID 122196576) is methyl 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1.
What is the InChIKey of methyl 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoate?
The InChIKey is BKVNVQAJGRLKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O4S/c1-32-24(29)22-11-10-20(25)13-23(22)27-33(30,31)21-9-5-8-18(12-21)19-14-26-28(16-19)15-17-6-3-2-4-7-17/h2-14,16,27H,15H2,1H3.
What are the key properties of methyl 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoate?
methyl 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoate has a molecular weight of 465.51 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoate is sourced from PubChem (CID 122196576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).