5-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid

C17H19Cl2NO5S2 — CID 10114961

IUPAC5-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)N(CCCc1ccc(C(=O)O)s1)CCOc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H19Cl2NO5S2/c1-27(23,24)20(6-2-3-15-4-5-16(26-15)17(21)22)7-8-25-14-10-12(18)9-13(19)11-14/h4-5,9-11H,2-3,6-8H2,1H3,(H,21,22)
InChIKeyJDVAWSLFMIQRGZ-UHFFFAOYSA-N
MW452.38 g/mol
LogP4.03
Rot. Bonds10

About 5-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid

5-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid (PubChem CID 10114961) has the molecular formula C17H19Cl2NO5S2 and a molecular weight of 452.38 g/mol. Its IUPAC name is 5-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
PubChem CID10114961
Molecular FormulaC17H19Cl2NO5S2
Molecular Weight452.38 g/mol
Exact Mass451.01
IUPAC Name5-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)N(CCCc1ccc(C(=O)O)s1)CCOc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H19Cl2NO5S2/c1-27(23,24)20(6-2-3-15-4-5-16(26-15)17(21)22)7-8-25-14-10-12(18)9-13(19)11-14/h4-5,9-11H,2-3,6-8H2,1H3,(H,21,22)
InChIKeyJDVAWSLFMIQRGZ-UHFFFAOYSA-N
XLogP4.03
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic 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 5-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid (CID 10114961) is 5-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid is CS(=O)(=O)N(CCCc1ccc(C(=O)O)s1)CCOc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The InChIKey is JDVAWSLFMIQRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO5S2/c1-27(23,24)20(6-2-3-15-4-5-16(26-15)17(21)22)7-8-25-14-10-12(18)9-13(19)11-14/h4-5,9-11H,2-3,6-8H2,1H3,(H,21,22).
What are the key properties of 5-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
5-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid has a molecular weight of 452.38 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 10114961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).