methyl 5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methylthiophene-2-carboxylate

C14H11ClF3NO4S2 — CID 155516217

IUPACmethyl 5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C14H11ClF3NO4S2/c1-7-5-11(12(20)23-2)24-13(7)25(21,22)19-10-6-8(14(16,17)18)3-4-9(10)15/h3-6,19H,1-2H3
InChIKeyMRDUHXXQULFJNL-UHFFFAOYSA-N
MW413.83 g/mol
LogP4.32
Rot. Bonds4

About methyl 5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methylthiophene-2-carboxylate

methyl 5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methylthiophene-2-carboxylate (PubChem CID 155516217) has the molecular formula C14H11ClF3NO4S2 and a molecular weight of 413.83 g/mol. Its IUPAC name is methyl 5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methylthiophene-2-carboxylate
PubChem CID155516217
Molecular FormulaC14H11ClF3NO4S2
Molecular Weight413.83 g/mol
Exact Mass412.98
IUPAC Namemethyl 5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C14H11ClF3NO4S2/c1-7-5-11(12(20)23-2)24-13(7)25(21,22)19-10-6-8(14(16,17)18)3-4-9(10)15/h3-6,19H,1-2H3
InChIKeyMRDUHXXQULFJNL-UHFFFAOYSA-N
XLogP4.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methylthiophene-2-carboxylate (CID 155516217) is methyl 5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methylthiophene-2-carboxylate is COC(=O)c1cc(C)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1.
What is the InChIKey of methyl 5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methylthiophene-2-carboxylate?
The InChIKey is MRDUHXXQULFJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO4S2/c1-7-5-11(12(20)23-2)24-13(7)25(21,22)19-10-6-8(14(16,17)18)3-4-9(10)15/h3-6,19H,1-2H3.
What are the key properties of methyl 5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methylthiophene-2-carboxylate?
methyl 5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methylthiophene-2-carboxylate has a molecular weight of 413.83 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 155516217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).