2-[3-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfonylamino]phenoxy]phenyl]acetic acid

C24H24N2O6S — CID 45486052

IUPAC2-[3-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfonylamino]phenoxy]phenyl]acetic acid
SMILESCCNC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C24H24N2O6S/c1-3-25-24(29)18-9-12-22(32-19-6-4-5-17(13-19)14-23(27)28)21(15-18)26-33(30,31)20-10-7-16(2)8-11-20/h4-13,15,26H,3,14H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyJMXZKNGEIWCMJY-UHFFFAOYSA-N
MW468.53 g/mol
LogP3.96
Rot. Bonds9

About 2-[3-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfonylamino]phenoxy]phenyl]acetic acid

2-[3-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfonylamino]phenoxy]phenyl]acetic acid (PubChem CID 45486052) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-[3-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfonylamino]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfonylamino]phenoxy]phenyl]acetic acid
PubChem CID45486052
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name2-[3-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfonylamino]phenoxy]phenyl]acetic acid
SMILESCCNC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C24H24N2O6S/c1-3-25-24(29)18-9-12-22(32-19-6-4-5-17(13-19)14-23(27)28)21(15-18)26-33(30,31)20-10-7-16(2)8-11-20/h4-13,15,26H,3,14H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyJMXZKNGEIWCMJY-UHFFFAOYSA-N
XLogP3.96
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfonylamino]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfonylamino]phenoxy]phenyl]acetic acid (CID 45486052) is 2-[3-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfonylamino]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfonylamino]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfonylamino]phenoxy]phenyl]acetic acid is CCNC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 2-[3-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfonylamino]phenoxy]phenyl]acetic acid?
The InChIKey is JMXZKNGEIWCMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-3-25-24(29)18-9-12-22(32-19-6-4-5-17(13-19)14-23(27)28)21(15-18)26-33(30,31)20-10-7-16(2)8-11-20/h4-13,15,26H,3,14H2,1-2H3,(H,25,29)(H,27,28).
What are the key properties of 2-[3-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfonylamino]phenoxy]phenyl]acetic acid?
2-[3-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfonylamino]phenoxy]phenyl]acetic acid has a molecular weight of 468.53 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfonylamino]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 45486052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).