2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]propanoic acid

C24H22Cl2N2O6S — CID 45486025

IUPAC2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]propanoic acid
SMILESCCNC(=O)c1ccc(Oc2ccc(C(C)C(=O)O)cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C24H22Cl2N2O6S/c1-3-27-23(29)16-6-10-21(34-18-8-4-15(5-9-18)14(2)24(30)31)20(12-16)28-35(32,33)22-11-7-17(25)13-19(22)26/h4-14,28H,3H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyCBFAHUUVLLYQRP-UHFFFAOYSA-N
MW537.42 g/mol
LogP5.52
Rot. Bonds9

About 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]propanoic acid

2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]propanoic acid (PubChem CID 45486025) has the molecular formula C24H22Cl2N2O6S and a molecular weight of 537.42 g/mol. Its IUPAC name is 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]propanoic acid
PubChem CID45486025
Molecular FormulaC24H22Cl2N2O6S
Molecular Weight537.42 g/mol
Exact Mass536.06
IUPAC Name2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]propanoic acid
SMILESCCNC(=O)c1ccc(Oc2ccc(C(C)C(=O)O)cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C24H22Cl2N2O6S/c1-3-27-23(29)16-6-10-21(34-18-8-4-15(5-9-18)14(2)24(30)31)20(12-16)28-35(32,33)22-11-7-17(25)13-19(22)26/h4-14,28H,3H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyCBFAHUUVLLYQRP-UHFFFAOYSA-N
XLogP5.52
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.42
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]propanoic acid?
The IUPAC name of 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]propanoic acid (CID 45486025) is 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]propanoic acid is CCNC(=O)c1ccc(Oc2ccc(C(C)C(=O)O)cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]propanoic acid?
The InChIKey is CBFAHUUVLLYQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O6S/c1-3-27-23(29)16-6-10-21(34-18-8-4-15(5-9-18)14(2)24(30)31)20(12-16)28-35(32,33)22-11-7-17(25)13-19(22)26/h4-14,28H,3H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]propanoic acid?
2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]propanoic acid has a molecular weight of 537.42 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 45486025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).