4-[[[2-[(4-fluorophenyl)methyl]phenyl]sulfonylamino]methyl]benzoic acid

C21H18FNO4S — CID 67191470

IUPAC4-[[[2-[(4-fluorophenyl)methyl]phenyl]sulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNS(=O)(=O)c2ccccc2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H18FNO4S/c22-19-11-7-15(8-12-19)13-18-3-1-2-4-20(18)28(26,27)23-14-16-5-9-17(10-6-16)21(24)25/h1-12,23H,13-14H2,(H,24,25)
InChIKeyXFIRPCPISWOADM-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.59
Rot. Bonds7

About 4-[[[2-[(4-fluorophenyl)methyl]phenyl]sulfonylamino]methyl]benzoic acid

4-[[[2-[(4-fluorophenyl)methyl]phenyl]sulfonylamino]methyl]benzoic acid (PubChem CID 67191470) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-[[[2-[(4-fluorophenyl)methyl]phenyl]sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[(4-fluorophenyl)methyl]phenyl]sulfonylamino]methyl]benzoic acid
PubChem CID67191470
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Name4-[[[2-[(4-fluorophenyl)methyl]phenyl]sulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNS(=O)(=O)c2ccccc2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H18FNO4S/c22-19-11-7-15(8-12-19)13-18-3-1-2-4-20(18)28(26,27)23-14-16-5-9-17(10-6-16)21(24)25/h1-12,23H,13-14H2,(H,24,25)
InChIKeyXFIRPCPISWOADM-UHFFFAOYSA-N
XLogP3.59
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(4-fluorophenyl)methyl]phenyl]sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[(4-fluorophenyl)methyl]phenyl]sulfonylamino]methyl]benzoic acid (CID 67191470) is 4-[[[2-[(4-fluorophenyl)methyl]phenyl]sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[(4-fluorophenyl)methyl]phenyl]sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[(4-fluorophenyl)methyl]phenyl]sulfonylamino]methyl]benzoic acid is O=C(O)c1ccc(CNS(=O)(=O)c2ccccc2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[[2-[(4-fluorophenyl)methyl]phenyl]sulfonylamino]methyl]benzoic acid?
The InChIKey is XFIRPCPISWOADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4S/c22-19-11-7-15(8-12-19)13-18-3-1-2-4-20(18)28(26,27)23-14-16-5-9-17(10-6-16)21(24)25/h1-12,23H,13-14H2,(H,24,25).
What are the key properties of 4-[[[2-[(4-fluorophenyl)methyl]phenyl]sulfonylamino]methyl]benzoic acid?
4-[[[2-[(4-fluorophenyl)methyl]phenyl]sulfonylamino]methyl]benzoic acid has a molecular weight of 399.44 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(4-fluorophenyl)methyl]phenyl]sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 67191470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).