2-(4-chloroanilino)-5-[4-[(2-fluorophenyl)sulfonyl-methylamino]phenoxy]benzoic acid

C26H20ClFN2O5S — CID 44513869

IUPAC2-(4-chloroanilino)-5-[4-[(2-fluorophenyl)sulfonyl-methylamino]phenoxy]benzoic acid
SMILESCN(c1ccc(Oc2ccc(Nc3ccc(Cl)cc3)c(C(=O)O)c2)cc1)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C26H20ClFN2O5S/c1-30(36(33,34)25-5-3-2-4-23(25)28)19-10-12-20(13-11-19)35-21-14-15-24(22(16-21)26(31)32)29-18-8-6-17(27)7-9-18/h2-16,29H,1H3,(H,31,32)
InChIKeyNHXUGNBERXLIEG-UHFFFAOYSA-N
MW526.97 g/mol
LogP6.54
Rot. Bonds8

About 2-(4-chloroanilino)-5-[4-[(2-fluorophenyl)sulfonyl-methylamino]phenoxy]benzoic acid

2-(4-chloroanilino)-5-[4-[(2-fluorophenyl)sulfonyl-methylamino]phenoxy]benzoic acid (PubChem CID 44513869) has the molecular formula C26H20ClFN2O5S and a molecular weight of 526.97 g/mol. Its IUPAC name is 2-(4-chloroanilino)-5-[4-[(2-fluorophenyl)sulfonyl-methylamino]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-(4-chloroanilino)-5-[4-[(2-fluorophenyl)sulfonyl-methylamino]phenoxy]benzoic acid
PubChem CID44513869
Molecular FormulaC26H20ClFN2O5S
Molecular Weight526.97 g/mol
Exact Mass526.08
IUPAC Name2-(4-chloroanilino)-5-[4-[(2-fluorophenyl)sulfonyl-methylamino]phenoxy]benzoic acid
SMILESCN(c1ccc(Oc2ccc(Nc3ccc(Cl)cc3)c(C(=O)O)c2)cc1)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C26H20ClFN2O5S/c1-30(36(33,34)25-5-3-2-4-23(25)28)19-10-12-20(13-11-19)35-21-14-15-24(22(16-21)26(31)32)29-18-8-6-17(27)7-9-18/h2-16,29H,1H3,(H,31,32)
InChIKeyNHXUGNBERXLIEG-UHFFFAOYSA-N
XLogP6.54
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.97
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-5-[4-[(2-fluorophenyl)sulfonyl-methylamino]phenoxy]benzoic acid?
The IUPAC name of 2-(4-chloroanilino)-5-[4-[(2-fluorophenyl)sulfonyl-methylamino]phenoxy]benzoic acid (CID 44513869) is 2-(4-chloroanilino)-5-[4-[(2-fluorophenyl)sulfonyl-methylamino]phenoxy]benzoic acid.
What is the SMILES notation for 2-(4-chloroanilino)-5-[4-[(2-fluorophenyl)sulfonyl-methylamino]phenoxy]benzoic acid?
The canonical SMILES for 2-(4-chloroanilino)-5-[4-[(2-fluorophenyl)sulfonyl-methylamino]phenoxy]benzoic acid is CN(c1ccc(Oc2ccc(Nc3ccc(Cl)cc3)c(C(=O)O)c2)cc1)S(=O)(=O)c1ccccc1F.
What is the InChIKey of 2-(4-chloroanilino)-5-[4-[(2-fluorophenyl)sulfonyl-methylamino]phenoxy]benzoic acid?
The InChIKey is NHXUGNBERXLIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN2O5S/c1-30(36(33,34)25-5-3-2-4-23(25)28)19-10-12-20(13-11-19)35-21-14-15-24(22(16-21)26(31)32)29-18-8-6-17(27)7-9-18/h2-16,29H,1H3,(H,31,32).
What are the key properties of 2-(4-chloroanilino)-5-[4-[(2-fluorophenyl)sulfonyl-methylamino]phenoxy]benzoic acid?
2-(4-chloroanilino)-5-[4-[(2-fluorophenyl)sulfonyl-methylamino]phenoxy]benzoic acid has a molecular weight of 526.97 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-5-[4-[(2-fluorophenyl)sulfonyl-methylamino]phenoxy]benzoic acid is sourced from PubChem (CID 44513869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).