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

C18H21Cl2NO5S2 — CID 22246941

IUPAC5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)N(CCCOc1cc(Cl)cc(Cl)c1)CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C18H21Cl2NO5S2/c1-28(24,25)21(7-2-4-16-5-6-17(27-16)18(22)23)8-3-9-26-15-11-13(19)10-14(20)12-15/h5-6,10-12H,2-4,7-9H2,1H3,(H,22,23)
InChIKeySYBUBOCSQDWUHY-UHFFFAOYSA-N
MW466.41 g/mol
LogP4.42
Rot. Bonds11

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

5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid (PubChem CID 22246941) has the molecular formula C18H21Cl2NO5S2 and a molecular weight of 466.41 g/mol. Its IUPAC name is 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
PubChem CID22246941
Molecular FormulaC18H21Cl2NO5S2
Molecular Weight466.41 g/mol
Exact Mass465.02
IUPAC Name5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)N(CCCOc1cc(Cl)cc(Cl)c1)CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C18H21Cl2NO5S2/c1-28(24,25)21(7-2-4-16-5-6-17(27-16)18(22)23)8-3-9-26-15-11-13(19)10-14(20)12-15/h5-6,10-12H,2-4,7-9H2,1H3,(H,22,23)
InChIKeySYBUBOCSQDWUHY-UHFFFAOYSA-N
XLogP4.42
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid (CID 22246941) is 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid is CS(=O)(=O)N(CCCOc1cc(Cl)cc(Cl)c1)CCCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The InChIKey is SYBUBOCSQDWUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO5S2/c1-28(24,25)21(7-2-4-16-5-6-17(27-16)18(22)23)8-3-9-26-15-11-13(19)10-14(20)12-15/h5-6,10-12H,2-4,7-9H2,1H3,(H,22,23).
What are the key properties of 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid has a molecular weight of 466.41 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 22246941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).