2-[4-[4-[(3-chlorobenzoyl)amino]phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid

C28H22ClFN2O6S — CID 59403222

IUPAC2-[4-[4-[(3-chlorobenzoyl)amino]phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c(CNS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C28H22ClFN2O6S/c29-21-3-1-2-19(16-21)28(35)32-23-7-9-24(10-8-23)38-26-13-4-18(15-27(33)34)14-20(26)17-31-39(36,37)25-11-5-22(30)6-12-25/h1-14,16,31H,15,17H2,(H,32,35)(H,33,34)
InChIKeyNJBIYKYKBCPLQX-UHFFFAOYSA-N
MW569.01 g/mol
LogP5.63
Rot. Bonds10

About 2-[4-[4-[(3-chlorobenzoyl)amino]phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid

2-[4-[4-[(3-chlorobenzoyl)amino]phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid (PubChem CID 59403222) has the molecular formula C28H22ClFN2O6S and a molecular weight of 569.01 g/mol. Its IUPAC name is 2-[4-[4-[(3-chlorobenzoyl)amino]phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(3-chlorobenzoyl)amino]phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid
PubChem CID59403222
Molecular FormulaC28H22ClFN2O6S
Molecular Weight569.01 g/mol
Exact Mass568.09
IUPAC Name2-[4-[4-[(3-chlorobenzoyl)amino]phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c(CNS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C28H22ClFN2O6S/c29-21-3-1-2-19(16-21)28(35)32-23-7-9-24(10-8-23)38-26-13-4-18(15-27(33)34)14-20(26)17-31-39(36,37)25-11-5-22(30)6-12-25/h1-14,16,31H,15,17H2,(H,32,35)(H,33,34)
InChIKeyNJBIYKYKBCPLQX-UHFFFAOYSA-N
XLogP5.63
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.01
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-benzamidophenoxy)-3-[(fluorosulfonylamino)methyl]phenyl]acetic acid
CID 59403224
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]methyl]phenyl]acetic acid
CID 59403186
N-[3-bromo-4-(4-fluorophenoxy)phenyl]-3-chlorobenzamide
CID 11441566
2-[4-[4-[(3,4-dichlorobenzoyl)amino]phenoxy]-3-[(pyridine-4-carbonylamino)methyl]phenyl]acetic acid
CID 24822361
2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid
CID 70985116
2-[3-[[2-(3-chlorophenoxy)-5-fluorophenyl]methylamino]phenyl]acetic acid
CID 146096204
N-(4-fluorophenyl)-3-[(2-methylphenyl)methylsulfamoyl]benzamide
CID 109064559
2-[4-[(3-fluorobenzoyl)amino]phenyl]acetic acid
CID 16792926
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-3-chlorobenzamide
CID 130431453
N-[(5-chloro-2-methoxyphenyl)methyl]-4-fluorobenzenesulfonamide
CID 110780300
N-(3-chlorophenyl)-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 7553525
3-[2-(4-fluorophenyl)ethylsulfamoyl]-N-phenylbenzamide
CID 109065003

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3-chlorobenzoyl)amino]phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[(3-chlorobenzoyl)amino]phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid (CID 59403222) is 2-[4-[4-[(3-chlorobenzoyl)amino]phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(3-chlorobenzoyl)amino]phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[(3-chlorobenzoyl)amino]phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(Oc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c(CNS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 2-[4-[4-[(3-chlorobenzoyl)amino]phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid?
The InChIKey is NJBIYKYKBCPLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN2O6S/c29-21-3-1-2-19(16-21)28(35)32-23-7-9-24(10-8-23)38-26-13-4-18(15-27(33)34)14-20(26)17-31-39(36,37)25-11-5-22(30)6-12-25/h1-14,16,31H,15,17H2,(H,32,35)(H,33,34).
What are the key properties of 2-[4-[4-[(3-chlorobenzoyl)amino]phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid?
2-[4-[4-[(3-chlorobenzoyl)amino]phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid has a molecular weight of 569.01 g/mol, XLogP of 5.63, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3-chlorobenzoyl)amino]phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 59403222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).