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

C17H20ClNO5S2 — CID 22246887

IUPAC5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)N(CCCc1ccc(C(=O)O)s1)CCOc1cccc(Cl)c1
InChIInChI=1S/C17H20ClNO5S2/c1-26(22,23)19(10-11-24-14-5-2-4-13(18)12-14)9-3-6-15-7-8-16(25-15)17(20)21/h2,4-5,7-8,12H,3,6,9-11H2,1H3,(H,20,21)
InChIKeyLSOYGTOOWXGUDF-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.37
Rot. Bonds10

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

5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid (PubChem CID 22246887) has the molecular formula C17H20ClNO5S2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
PubChem CID22246887
Molecular FormulaC17H20ClNO5S2
Molecular Weight417.94 g/mol
Exact Mass417.05
IUPAC Name5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)N(CCCc1ccc(C(=O)O)s1)CCOc1cccc(Cl)c1
InChIInChI=1S/C17H20ClNO5S2/c1-26(22,23)19(10-11-24-14-5-2-4-13(18)12-14)9-3-6-15-7-8-16(25-15)17(20)21/h2,4-5,7-8,12H,3,6,9-11H2,1H3,(H,20,21)
InChIKeyLSOYGTOOWXGUDF-UHFFFAOYSA-N
XLogP3.37
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[Methylsulfonyl-[2-[3-(trifluoromethyl)phenoxy]ethyl]amino]propyl]thiophene-2-carboxylic acid
CID 22246770
5-[3-[2-(3-Fluorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 22246943
5-[3-[2-(3,5-Dimethylphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 9844508
5-[3-[2-(3,5-Dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 10114961
5-[3-[3-(3-Chlorophenyl)propyl-(4-methoxyphenyl)sulfonylamino]propyl]thiophene-2-carboxylic acid
CID 18376247
5-[3-[2-(3-Methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 22246723
5-[3-[Methylsulfonyl-[2-(2-phenylphenoxy)ethyl]amino]propyl]thiophene-2-carboxylic acid
CID 22246774
2-[5-[[2-(3,5-Dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetic acid
CID 22246786
5-[3-[3-(3-Chloro-5-methoxyphenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 22246873
5-[3-[2-(3-Chloro-5-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 22246878
5-[3-[2-(3-Ethylphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 22246888
5-[3-[3-(3,5-Dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 22246941

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid (CID 22246887) is 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid is CS(=O)(=O)N(CCCc1ccc(C(=O)O)s1)CCOc1cccc(Cl)c1.
What is the InChIKey of 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The InChIKey is LSOYGTOOWXGUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO5S2/c1-26(22,23)19(10-11-24-14-5-2-4-13(18)12-14)9-3-6-15-7-8-16(25-15)17(20)21/h2,4-5,7-8,12H,3,6,9-11H2,1H3,(H,20,21).
What are the key properties of 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid has a molecular weight of 417.94 g/mol, XLogP of 3.37, 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-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 22246887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).