methyl 4-[4-(diethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate

C17H18F3NO4S2 — CID 2813474

IUPACmethyl 4-[4-(diethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2cc(C(=O)OC)sc2C(F)(F)F)cc1
InChIInChI=1S/C17H18F3NO4S2/c1-4-21(5-2)27(23,24)12-8-6-11(7-9-12)13-10-14(16(22)25-3)26-15(13)17(18,19)20/h6-10H,4-5H2,1-3H3
InChIKeyQLHSCGSIDSZSPX-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.25
Rot. Bonds6

About methyl 4-[4-(diethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate

methyl 4-[4-(diethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 2813474) has the molecular formula C17H18F3NO4S2 and a molecular weight of 421.46 g/mol. Its IUPAC name is methyl 4-[4-(diethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(diethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID2813474
Molecular FormulaC17H18F3NO4S2
Molecular Weight421.46 g/mol
Exact Mass421.06
IUPAC Namemethyl 4-[4-(diethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2cc(C(=O)OC)sc2C(F)(F)F)cc1
InChIInChI=1S/C17H18F3NO4S2/c1-4-21(5-2)27(23,24)12-8-6-11(7-9-12)13-10-14(16(22)25-3)26-15(13)17(18,19)20/h6-10H,4-5H2,1-3H3
InChIKeyQLHSCGSIDSZSPX-UHFFFAOYSA-N
XLogP4.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(diethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-[4-(diethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate (CID 2813474) is methyl 4-[4-(diethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(diethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[4-(diethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate is CCN(CC)S(=O)(=O)c1ccc(-c2cc(C(=O)OC)sc2C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[4-(diethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is QLHSCGSIDSZSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO4S2/c1-4-21(5-2)27(23,24)12-8-6-11(7-9-12)13-10-14(16(22)25-3)26-15(13)17(18,19)20/h6-10H,4-5H2,1-3H3.
What are the key properties of methyl 4-[4-(diethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
methyl 4-[4-(diethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 421.46 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(diethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 2813474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).