methyl 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylate

C18H22ClNO5S2 — CID 54120444

IUPACmethyl 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN(CCOc2cccc(Cl)c2)S(C)(=O)=O)s1
InChIInChI=1S/C18H22ClNO5S2/c1-24-18(21)17-9-8-16(26-17)7-4-10-20(27(2,22)23)11-12-25-15-6-3-5-14(19)13-15/h3,5-6,8-9,13H,4,7,10-12H2,1-2H3
InChIKeyNNICYYOZERUYOZ-UHFFFAOYSA-N
MW431.96 g/mol
LogP3.46
Rot. Bonds10

About methyl 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylate

methyl 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylate (PubChem CID 54120444) has the molecular formula C18H22ClNO5S2 and a molecular weight of 431.96 g/mol. Its IUPAC name is methyl 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylate
PubChem CID54120444
Molecular FormulaC18H22ClNO5S2
Molecular Weight431.96 g/mol
Exact Mass431.06
IUPAC Namemethyl 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN(CCOc2cccc(Cl)c2)S(C)(=O)=O)s1
InChIInChI=1S/C18H22ClNO5S2/c1-24-18(21)17-9-8-16(26-17)7-4-10-20(27(2,22)23)11-12-25-15-6-3-5-14(19)13-15/h3,5-6,8-9,13H,4,7,10-12H2,1-2H3
InChIKeyNNICYYOZERUYOZ-UHFFFAOYSA-N
XLogP3.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylate (CID 54120444) is methyl 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCCN(CCOc2cccc(Cl)c2)S(C)(=O)=O)s1.
What is the InChIKey of methyl 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylate?
The InChIKey is NNICYYOZERUYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO5S2/c1-24-18(21)17-9-8-16(26-17)7-4-10-20(27(2,22)23)11-12-25-15-6-3-5-14(19)13-15/h3,5-6,8-9,13H,4,7,10-12H2,1-2H3.
What are the key properties of methyl 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylate?
methyl 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylate has a molecular weight of 431.96 g/mol, XLogP of 3.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 54120444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).