4-[[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid

C22H20FNO4S — CID 57422343

IUPAC4-[[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H20FNO4S/c1-16-2-12-21(13-3-16)29(27,28)24(15-18-6-10-20(23)11-7-18)14-17-4-8-19(9-5-17)22(25)26/h2-13H,14-15H2,1H3,(H,25,26)
InChIKeyIJOKPNMGSRYULE-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.22
Rot. Bonds7

About 4-[[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid

4-[[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid (PubChem CID 57422343) has the molecular formula C22H20FNO4S and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-[[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid
PubChem CID57422343
Molecular FormulaC22H20FNO4S
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Name4-[[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H20FNO4S/c1-16-2-12-21(13-3-16)29(27,28)24(15-18-6-10-20(23)11-7-18)14-17-4-8-19(9-5-17)22(25)26/h2-13H,14-15H2,1H3,(H,25,26)
InChIKeyIJOKPNMGSRYULE-UHFFFAOYSA-N
XLogP4.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid (CID 57422343) is 4-[[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid is Cc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid?
The InChIKey is IJOKPNMGSRYULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4S/c1-16-2-12-21(13-3-16)29(27,28)24(15-18-6-10-20(23)11-7-18)14-17-4-8-19(9-5-17)22(25)26/h2-13H,14-15H2,1H3,(H,25,26).
What are the key properties of 4-[[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid?
4-[[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid has a molecular weight of 413.47 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 57422343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).