5-[4-[[3-(fluoromethyl)phenoxy]methyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)benzoic acid

C31H24FNO5S — CID 122634034

IUPAC5-[4-[[3-(fluoromethyl)phenoxy]methyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(COc3cccc(CF)c3)cc2)ccc1NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H24FNO5S/c32-19-22-4-3-7-27(16-22)38-20-21-8-10-24(11-9-21)26-13-15-30(29(18-26)31(34)35)33-39(36,37)28-14-12-23-5-1-2-6-25(23)17-28/h1-18,33H,19-20H2,(H,34,35)
InChIKeyZFZFYPUQBHYDGT-UHFFFAOYSA-N
MW541.60 g/mol
LogP7.05
Rot. Bonds9

About 5-[4-[[3-(fluoromethyl)phenoxy]methyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)benzoic acid

5-[4-[[3-(fluoromethyl)phenoxy]methyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)benzoic acid (PubChem CID 122634034) has the molecular formula C31H24FNO5S and a molecular weight of 541.60 g/mol. Its IUPAC name is 5-[4-[[3-(fluoromethyl)phenoxy]methyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name5-[4-[[3-(fluoromethyl)phenoxy]methyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)benzoic acid
PubChem CID122634034
Molecular FormulaC31H24FNO5S
Molecular Weight541.60 g/mol
Exact Mass541.14
IUPAC Name5-[4-[[3-(fluoromethyl)phenoxy]methyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(COc3cccc(CF)c3)cc2)ccc1NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H24FNO5S/c32-19-22-4-3-7-27(16-22)38-20-21-8-10-24(11-9-21)26-13-15-30(29(18-26)31(34)35)33-39(36,37)28-14-12-23-5-1-2-6-25(23)17-28/h1-18,33H,19-20H2,(H,34,35)
InChIKeyZFZFYPUQBHYDGT-UHFFFAOYSA-N
XLogP7.05
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[4-[[3-(fluoromethyl)phenoxy]methyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(naphthalen-2-ylsulfonylamino)-5-(4-propylphenyl)benzoic acid
CID 122622825
N-[4-(3-phenylmethoxyphenyl)phenyl]benzenesulfonamide
CID 70194773
4-(chloromethyl)-2-[(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid
CID 174494242
4-methyl-N-[4-(3-phenylmethoxyphenyl)phenyl]benzenesulfonamide
CID 169372382
5-methyl-2-[[4-[(3-phenylmethoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 142866107
2-[[2-[[4-(fluoromethyl)phenyl]sulfonylamino]benzoyl]amino]benzoic acid
CID 59047860
2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]benzoic acid
CID 123387963
2-methyl-5-[(4-naphthalen-2-ylphenyl)sulfamoyl]benzoic acid
CID 58937102
3-[(3-fluorophenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 16778029
2-[(4-butoxyphenyl)sulfonylamino]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 45275833
5-fluoro-2-[[4-(3-methylphenyl)phenyl]sulfonylamino]benzoic acid
CID 171346728
1-[2-hydroxy-5-(3-phenylmethoxyphenyl)phenyl]ethanone
CID 23004910

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-(fluoromethyl)phenoxy]methyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)benzoic acid?
The IUPAC name of 5-[4-[[3-(fluoromethyl)phenoxy]methyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)benzoic acid (CID 122634034) is 5-[4-[[3-(fluoromethyl)phenoxy]methyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 5-[4-[[3-(fluoromethyl)phenoxy]methyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)benzoic acid?
The canonical SMILES for 5-[4-[[3-(fluoromethyl)phenoxy]methyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)benzoic acid is O=C(O)c1cc(-c2ccc(COc3cccc(CF)c3)cc2)ccc1NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 5-[4-[[3-(fluoromethyl)phenoxy]methyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)benzoic acid?
The InChIKey is ZFZFYPUQBHYDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FNO5S/c32-19-22-4-3-7-27(16-22)38-20-21-8-10-24(11-9-21)26-13-15-30(29(18-26)31(34)35)33-39(36,37)28-14-12-23-5-1-2-6-25(23)17-28/h1-18,33H,19-20H2,(H,34,35).
What are the key properties of 5-[4-[[3-(fluoromethyl)phenoxy]methyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)benzoic acid?
5-[4-[[3-(fluoromethyl)phenoxy]methyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)benzoic acid has a molecular weight of 541.60 g/mol, XLogP of 7.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-(fluoromethyl)phenoxy]methyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 122634034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).