2-[4-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid

C24H22Cl2N2O6S — CID 59644765

IUPAC2-[4-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid
SMILESCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2)c(N(C)S(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C24H22Cl2N2O6S/c1-3-27-24(31)16-6-10-21(34-18-8-4-15(5-9-18)12-23(29)30)20(13-16)28(2)35(32,33)22-11-7-17(25)14-19(22)26/h4-11,13-14H,3,12H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyNDSIIQAYWBAQIS-UHFFFAOYSA-N
MW537.42 g/mol
LogP4.99
Rot. Bonds9

About 2-[4-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid

2-[4-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid (PubChem CID 59644765) has the molecular formula C24H22Cl2N2O6S and a molecular weight of 537.42 g/mol. Its IUPAC name is 2-[4-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid
PubChem CID59644765
Molecular FormulaC24H22Cl2N2O6S
Molecular Weight537.42 g/mol
Exact Mass536.06
IUPAC Name2-[4-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid
SMILESCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2)c(N(C)S(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C24H22Cl2N2O6S/c1-3-27-24(31)16-6-10-21(34-18-8-4-15(5-9-18)12-23(29)30)20(13-16)28(2)35(32,33)22-11-7-17(25)14-19(22)26/h4-11,13-14H,3,12H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyNDSIIQAYWBAQIS-UHFFFAOYSA-N
XLogP4.99
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.42
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenyl]sulfonylphenyl]acetic acid
CID 59644684
3-[(2,4-dichlorophenyl)sulfonylamino]-4-[2,6-dimethoxy-4-(2-oxopropyl)phenoxy]-N-ethylbenzamide
CID 70999833
3-(2,5-dichlorophenoxy)-N-ethylbenzamide
CID 12941782
N-[(4-chlorophenyl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 8713091
2-[3-[2-[[4-(ethylcarbamoyl)-2-methylphenyl]sulfonylamino]phenoxy]phenyl]acetic acid
CID 69488395
2-[4-[[3-[(5-chloro-2-methoxyphenyl)sulfonyl-(2-sulfinoethyl)amino]-4-ethoxybenzoyl]amino]phenyl]acetic acid
CID 118738147
2-[3-chloro-4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid
CID 57403988
2-[4-[4-(cyclobutylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid
CID 45486030
2-[3-chloro-4-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfanylamino]phenoxy]phenyl]acetic acid
CID 143829497
5-[(5-chloro-3-pyridinyl)oxy]-2-[(2,4-dichlorophenyl)sulfonylamino]-N-ethylbenzamide
CID 59066721
2-[3-[3-amino-2-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid
CID 174544606
3-(2-chloro-4-methylphenoxy)-N-ethylbenzamide
CID 12941937

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid (CID 59644765) is 2-[4-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid is CCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2)c(N(C)S(=O)(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-[4-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid?
The InChIKey is NDSIIQAYWBAQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O6S/c1-3-27-24(31)16-6-10-21(34-18-8-4-15(5-9-18)12-23(29)30)20(13-16)28(2)35(32,33)22-11-7-17(25)14-19(22)26/h4-11,13-14H,3,12H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 2-[4-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid?
2-[4-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid has a molecular weight of 537.42 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 59644765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).