2-[4-[[2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl]amino]-3-methylphenyl]sulfonylacetic acid

C25H21ClN2O6S — CID 21079742

IUPAC2-[4-[[2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl]amino]-3-methylphenyl]sulfonylacetic acid
SMILESCc1cc(S(=O)(=O)CC(=O)O)ccc1NC(=O)Cc1ccc(C)c(Oc2cc(Cl)cc(C#N)c2)c1
InChIInChI=1S/C25H21ClN2O6S/c1-15-3-4-17(10-23(15)34-20-9-18(13-27)8-19(26)12-20)11-24(29)28-22-6-5-21(7-16(22)2)35(32,33)14-25(30)31/h3-10,12H,11,14H2,1-2H3,(H,28,29)(H,30,31)
InChIKeySCWWUBSLEILTCN-UHFFFAOYSA-N
MW512.97 g/mol
LogP4.66
Rot. Bonds8

About 2-[4-[[2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl]amino]-3-methylphenyl]sulfonylacetic acid

2-[4-[[2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl]amino]-3-methylphenyl]sulfonylacetic acid (PubChem CID 21079742) has the molecular formula C25H21ClN2O6S and a molecular weight of 512.97 g/mol. Its IUPAC name is 2-[4-[[2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl]amino]-3-methylphenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[[2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl]amino]-3-methylphenyl]sulfonylacetic acid
PubChem CID21079742
Molecular FormulaC25H21ClN2O6S
Molecular Weight512.97 g/mol
Exact Mass512.08
IUPAC Name2-[4-[[2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl]amino]-3-methylphenyl]sulfonylacetic acid
SMILESCc1cc(S(=O)(=O)CC(=O)O)ccc1NC(=O)Cc1ccc(C)c(Oc2cc(Cl)cc(C#N)c2)c1
InChIInChI=1S/C25H21ClN2O6S/c1-15-3-4-17(10-23(15)34-20-9-18(13-27)8-19(26)12-20)11-24(29)28-22-6-5-21(7-16(22)2)35(32,33)14-25(30)31/h3-10,12H,11,14H2,1-2H3,(H,28,29)(H,30,31)
InChIKeySCWWUBSLEILTCN-UHFFFAOYSA-N
XLogP4.66
TPSA133.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.97
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
CID 21079637
N-(6-acetamido-4-methyl-3-pyridinyl)-2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetamide
CID 67480996
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 68807046
2-[3-(3-chloro-5-cyanophenoxy)-5-methoxyphenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 67480750
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride
CID 21079734
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methylpyrazol-3-yl)acetamide
CID 67481878
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide
CID 67481765
2-[4-(3-chloro-5-cyanophenoxy)-3-methoxyphenyl]-N-[2-(chlorosulfamoyl)phenyl]acetamide
CID 87760016
4-(3-chloro-5-cyanophenoxy)-3-methoxy-N-(2-methyl-4-sulfamoylphenyl)benzamide
CID 58856179
2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]-N-(2-chlorophenyl)acetamide
CID 21079684
2-[3-(3-chloro-2-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(oxan-4-ylsulfamoyl)phenyl]acetamide
CID 91207044
N-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide
CID 11505476

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl]amino]-3-methylphenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[[2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl]amino]-3-methylphenyl]sulfonylacetic acid (CID 21079742) is 2-[4-[[2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl]amino]-3-methylphenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[[2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl]amino]-3-methylphenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[[2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl]amino]-3-methylphenyl]sulfonylacetic acid is Cc1cc(S(=O)(=O)CC(=O)O)ccc1NC(=O)Cc1ccc(C)c(Oc2cc(Cl)cc(C#N)c2)c1.
What is the InChIKey of 2-[4-[[2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl]amino]-3-methylphenyl]sulfonylacetic acid?
The InChIKey is SCWWUBSLEILTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O6S/c1-15-3-4-17(10-23(15)34-20-9-18(13-27)8-19(26)12-20)11-24(29)28-22-6-5-21(7-16(22)2)35(32,33)14-25(30)31/h3-10,12H,11,14H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-[4-[[2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl]amino]-3-methylphenyl]sulfonylacetic acid?
2-[4-[[2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl]amino]-3-methylphenyl]sulfonylacetic acid has a molecular weight of 512.97 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl]amino]-3-methylphenyl]sulfonylacetic acid is sourced from PubChem (CID 21079742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).