2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(pentylcarbamoyl)phenoxy]-3-methoxyphenyl]acetic acid

C27H28Cl2N2O7S — CID 45486009

IUPAC2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(pentylcarbamoyl)phenoxy]-3-methoxyphenyl]acetic acid
SMILESCCCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C27H28Cl2N2O7S/c1-3-4-5-12-30-27(34)18-7-10-22(38-23-9-6-17(14-26(32)33)13-24(23)37-2)21(15-18)31-39(35,36)25-11-8-19(28)16-20(25)29/h6-11,13,15-16,31H,3-5,12,14H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyXHJCNCYKISVRJE-UHFFFAOYSA-N
MW595.50 g/mol
LogP6.14
Rot. Bonds13

About 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(pentylcarbamoyl)phenoxy]-3-methoxyphenyl]acetic acid

2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(pentylcarbamoyl)phenoxy]-3-methoxyphenyl]acetic acid (PubChem CID 45486009) has the molecular formula C27H28Cl2N2O7S and a molecular weight of 595.50 g/mol. Its IUPAC name is 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(pentylcarbamoyl)phenoxy]-3-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(pentylcarbamoyl)phenoxy]-3-methoxyphenyl]acetic acid
PubChem CID45486009
Molecular FormulaC27H28Cl2N2O7S
Molecular Weight595.50 g/mol
Exact Mass594.10
IUPAC Name2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(pentylcarbamoyl)phenoxy]-3-methoxyphenyl]acetic acid
SMILESCCCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C27H28Cl2N2O7S/c1-3-4-5-12-30-27(34)18-7-10-22(38-23-9-6-17(14-26(32)33)13-24(23)37-2)21(15-18)31-39(35,36)25-11-8-19(28)16-20(25)29/h6-11,13,15-16,31H,3-5,12,14H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyXHJCNCYKISVRJE-UHFFFAOYSA-N
XLogP6.14
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.50
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(pentylcarbamoyl)phenoxy]-3-methoxyphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(pentylcarbamoyl)phenoxy]-3-methoxyphenyl]acetic acid?
The IUPAC name of 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(pentylcarbamoyl)phenoxy]-3-methoxyphenyl]acetic acid (CID 45486009) is 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(pentylcarbamoyl)phenoxy]-3-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(pentylcarbamoyl)phenoxy]-3-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(pentylcarbamoyl)phenoxy]-3-methoxyphenyl]acetic acid is CCCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(pentylcarbamoyl)phenoxy]-3-methoxyphenyl]acetic acid?
The InChIKey is XHJCNCYKISVRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O7S/c1-3-4-5-12-30-27(34)18-7-10-22(38-23-9-6-17(14-26(32)33)13-24(23)37-2)21(15-18)31-39(35,36)25-11-8-19(28)16-20(25)29/h6-11,13,15-16,31H,3-5,12,14H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(pentylcarbamoyl)phenoxy]-3-methoxyphenyl]acetic acid?
2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(pentylcarbamoyl)phenoxy]-3-methoxyphenyl]acetic acid has a molecular weight of 595.50 g/mol, XLogP of 6.14, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(pentylcarbamoyl)phenoxy]-3-methoxyphenyl]acetic acid is sourced from PubChem (CID 45486009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).