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

C32H29ClFN3O7S — CID 59403186

IUPAC2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c(CNC(=O)CNS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C32H29ClFN3O7S/c33-25-6-1-21(2-7-25)15-16-35-32(41)23-4-10-27(11-5-23)44-29-14-3-22(18-31(39)40)17-24(29)19-36-30(38)20-37-45(42,43)28-12-8-26(34)9-13-28/h1-14,17,37H,15-16,18-20H2,(H,35,41)(H,36,38)(H,39,40)
InChIKeyUFBCIHJJPVYQHL-UHFFFAOYSA-N
MW654.12 g/mol
LogP4.47
Rot. Bonds14

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

2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]methyl]phenyl]acetic acid (PubChem CID 59403186) has the molecular formula C32H29ClFN3O7S and a molecular weight of 654.12 g/mol. Its IUPAC name is 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]methyl]phenyl]acetic acid
PubChem CID59403186
Molecular FormulaC32H29ClFN3O7S
Molecular Weight654.12 g/mol
Exact Mass653.14
IUPAC Name2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c(CNC(=O)CNS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C32H29ClFN3O7S/c33-25-6-1-21(2-7-25)15-16-35-32(41)23-4-10-27(11-5-23)44-29-14-3-22(18-31(39)40)17-24(29)19-36-30(38)20-37-45(42,43)28-12-8-26(34)9-13-28/h1-14,17,37H,15-16,18-20H2,(H,35,41)(H,36,38)(H,39,40)
InChIKeyUFBCIHJJPVYQHL-UHFFFAOYSA-N
XLogP4.47
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.12
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]methyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[4-[(3-chlorobenzoyl)amino]phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid
CID 59403222
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid
CID 69088253
tert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate
CID 69321552
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
2-[3-(methanesulfonamidomethyl)-4-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenoxy]phenyl]acetic acid
CID 59403204
N-[(4-chlorophenyl)methyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide
CID 5073710
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid
CID 71129366
2-[(4-chlorophenyl)sulfonylamino]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 112993348
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid
CID 59403165
N-[2-(4-chlorophenyl)ethyl]-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 9217544
N-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 9164370
2-[4-[2-[(4-chlorophenyl)sulfonylamino]acetyl]phenyl]acetic acid
CID 14536989

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]methyl]phenyl]acetic acid (CID 59403186) is 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(Oc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c(CNC(=O)CNS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]methyl]phenyl]acetic acid?
The InChIKey is UFBCIHJJPVYQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClFN3O7S/c33-25-6-1-21(2-7-25)15-16-35-32(41)23-4-10-27(11-5-23)44-29-14-3-22(18-31(39)40)17-24(29)19-36-30(38)20-37-45(42,43)28-12-8-26(34)9-13-28/h1-14,17,37H,15-16,18-20H2,(H,35,41)(H,36,38)(H,39,40).
What are the key properties of 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]methyl]phenyl]acetic acid?
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]methyl]phenyl]acetic acid has a molecular weight of 654.12 g/mol, XLogP of 4.47, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 59403186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).