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

C20H15ClFNO5S — CID 177311365

IUPAC4-[[4-chloro-2-[(4-fluorophenyl)sulfonylamino]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(Cl)cc2NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H15ClFNO5S/c21-15-5-10-19(28-12-13-1-3-14(4-2-13)20(24)25)18(11-15)23-29(26,27)17-8-6-16(22)7-9-17/h1-11,23H,12H2,(H,24,25)
InChIKeyQSWOXLJIIGAVAZ-UHFFFAOYSA-N
MW435.86 g/mol
LogP4.56
Rot. Bonds7

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

4-[[4-chloro-2-[(4-fluorophenyl)sulfonylamino]phenoxy]methyl]benzoic acid (PubChem CID 177311365) has the molecular formula C20H15ClFNO5S and a molecular weight of 435.86 g/mol. Its IUPAC name is 4-[[4-chloro-2-[(4-fluorophenyl)sulfonylamino]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-chloro-2-[(4-fluorophenyl)sulfonylamino]phenoxy]methyl]benzoic acid
PubChem CID177311365
Molecular FormulaC20H15ClFNO5S
Molecular Weight435.86 g/mol
Exact Mass435.03
IUPAC Name4-[[4-chloro-2-[(4-fluorophenyl)sulfonylamino]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(Cl)cc2NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H15ClFNO5S/c21-15-5-10-19(28-12-13-1-3-14(4-2-13)20(24)25)18(11-15)23-29(26,27)17-8-6-16(22)7-9-17/h1-11,23H,12H2,(H,24,25)
InChIKeyQSWOXLJIIGAVAZ-UHFFFAOYSA-N
XLogP4.56
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-[(4-fluorophenyl)sulfonylamino]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-chloro-2-[(4-fluorophenyl)sulfonylamino]phenoxy]methyl]benzoic acid (CID 177311365) is 4-[[4-chloro-2-[(4-fluorophenyl)sulfonylamino]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-chloro-2-[(4-fluorophenyl)sulfonylamino]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-chloro-2-[(4-fluorophenyl)sulfonylamino]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccc(Cl)cc2NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[4-chloro-2-[(4-fluorophenyl)sulfonylamino]phenoxy]methyl]benzoic acid?
The InChIKey is QSWOXLJIIGAVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFNO5S/c21-15-5-10-19(28-12-13-1-3-14(4-2-13)20(24)25)18(11-15)23-29(26,27)17-8-6-16(22)7-9-17/h1-11,23H,12H2,(H,24,25).
What are the key properties of 4-[[4-chloro-2-[(4-fluorophenyl)sulfonylamino]phenoxy]methyl]benzoic acid?
4-[[4-chloro-2-[(4-fluorophenyl)sulfonylamino]phenoxy]methyl]benzoic acid has a molecular weight of 435.86 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-[(4-fluorophenyl)sulfonylamino]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 177311365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).