methyl 2-[5-[[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate

C17H19Cl2NO5S2 — CID 54333372

IUPACmethyl 2-[5-[[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CN(CCOc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1
InChIInChI=1S/C17H19Cl2NO5S2/c1-24-17(21)10-15-3-4-16(26-15)11-20(27(2,22)23)5-6-25-14-8-12(18)7-13(19)9-14/h3-4,7-9H,5-6,10-11H2,1-2H3
InChIKeySZWXAPUDTDCWIF-UHFFFAOYSA-N
MW452.38 g/mol
LogP3.61
Rot. Bonds9

About methyl 2-[5-[[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate

methyl 2-[5-[[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate (PubChem CID 54333372) has the molecular formula C17H19Cl2NO5S2 and a molecular weight of 452.38 g/mol. Its IUPAC name is methyl 2-[5-[[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate
PubChem CID54333372
Molecular FormulaC17H19Cl2NO5S2
Molecular Weight452.38 g/mol
Exact Mass451.01
IUPAC Namemethyl 2-[5-[[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CN(CCOc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1
InChIInChI=1S/C17H19Cl2NO5S2/c1-24-17(21)10-15-3-4-16(26-15)11-20(27(2,22)23)5-6-25-14-8-12(18)7-13(19)9-14/h3-4,7-9H,5-6,10-11H2,1-2H3
InChIKeySZWXAPUDTDCWIF-UHFFFAOYSA-N
XLogP3.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate (CID 54333372) is methyl 2-[5-[[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CN(CCOc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1.
What is the InChIKey of methyl 2-[5-[[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate?
The InChIKey is SZWXAPUDTDCWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO5S2/c1-24-17(21)10-15-3-4-16(26-15)11-20(27(2,22)23)5-6-25-14-8-12(18)7-13(19)9-14/h3-4,7-9H,5-6,10-11H2,1-2H3.
What are the key properties of methyl 2-[5-[[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate?
methyl 2-[5-[[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate has a molecular weight of 452.38 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 54333372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).