2-[3-chloro-4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid

C24H19Cl3N2O6S — CID 57403988

IUPAC2-[3-chloro-4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(C(=O)NC3CC3)cc2NS(=O)(=O)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl3N2O6S/c25-15-3-8-22(18(27)12-15)36(33,34)29-19-11-14(24(32)28-16-4-5-16)2-7-21(19)35-20-6-1-13(9-17(20)26)10-23(30)31/h1-3,6-9,11-12,16,29H,4-5,10H2,(H,28,32)(H,30,31)
InChIKeyNAKQTJSHKSEEQR-UHFFFAOYSA-N
MW569.85 g/mol
LogP5.76
Rot. Bonds9

About 2-[3-chloro-4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid

2-[3-chloro-4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid (PubChem CID 57403988) has the molecular formula C24H19Cl3N2O6S and a molecular weight of 569.85 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid
PubChem CID57403988
Molecular FormulaC24H19Cl3N2O6S
Molecular Weight569.85 g/mol
Exact Mass568.00
IUPAC Name2-[3-chloro-4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(C(=O)NC3CC3)cc2NS(=O)(=O)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl3N2O6S/c25-15-3-8-22(18(27)12-15)36(33,34)29-19-11-14(24(32)28-16-4-5-16)2-7-21(19)35-20-6-1-13(9-17(20)26)10-23(30)31/h1-3,6-9,11-12,16,29H,4-5,10H2,(H,28,32)(H,30,31)
InChIKeyNAKQTJSHKSEEQR-UHFFFAOYSA-N
XLogP5.76
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.85
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-(cyclobutylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid
CID 45486030
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
2-[3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060143
2-[5-chloro-2-(2,4-dichlorophenoxy)phenyl]acetic acid
CID 13409359
2-[4-[[4-[(2,4-dichlorophenyl)sulfonylamino]-7-fluoro-2-methyl-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid
CID 59864790
N-cyclopropyl-3-[2-(2,4-dichlorophenoxy)propanoylamino]-4-methylbenzamide
CID 55783367
4-[(5-chloro-2-methylphenyl)sulfamoyl]-N-cyclopropylbenzamide
CID 109058338
4-chloro-N-cyclopropyl-3-(methylsulfamoyl)benzamide
CID 9165471
CID 87619783
CID 87619783
1-N-cyclopropyl-4-N-(2,4-dichlorophenyl)benzene-1,4-dicarboxamide
CID 109043435
2-[4-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid
CID 59644765

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid (CID 57403988) is 2-[3-chloro-4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid is O=C(O)Cc1ccc(Oc2ccc(C(=O)NC3CC3)cc2NS(=O)(=O)c2ccc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid?
The InChIKey is NAKQTJSHKSEEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl3N2O6S/c25-15-3-8-22(18(27)12-15)36(33,34)29-19-11-14(24(32)28-16-4-5-16)2-7-21(19)35-20-6-1-13(9-17(20)26)10-23(30)31/h1-3,6-9,11-12,16,29H,4-5,10H2,(H,28,32)(H,30,31).
What are the key properties of 2-[3-chloro-4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid?
2-[3-chloro-4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid has a molecular weight of 569.85 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 57403988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).