methyl 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)thiophene-2-carboxylate

C19H20F3NO4S2 — CID 2813180

IUPACmethyl 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)c(C(F)(F)F)s1
InChIInChI=1S/C19H20F3NO4S2/c1-12-4-3-9-23(11-12)29(25,26)14-7-5-13(6-8-14)15-10-16(18(24)27-2)28-17(15)19(20,21)22/h5-8,10,12H,3-4,9,11H2,1-2H3
InChIKeyHVZFNNCAOYGFFL-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.64
Rot. Bonds4

About methyl 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)thiophene-2-carboxylate

methyl 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 2813180) has the molecular formula C19H20F3NO4S2 and a molecular weight of 447.50 g/mol. Its IUPAC name is methyl 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID2813180
Molecular FormulaC19H20F3NO4S2
Molecular Weight447.50 g/mol
Exact Mass447.08
IUPAC Namemethyl 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)c(C(F)(F)F)s1
InChIInChI=1S/C19H20F3NO4S2/c1-12-4-3-9-23(11-12)29(25,26)14-7-5-13(6-8-14)15-10-16(18(24)27-2)28-17(15)19(20,21)22/h5-8,10,12H,3-4,9,11H2,1-2H3
InChIKeyHVZFNNCAOYGFFL-UHFFFAOYSA-N
XLogP4.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)thiophene-2-carboxylate (CID 2813180) is methyl 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)thiophene-2-carboxylate is COC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)c(C(F)(F)F)s1.
What is the InChIKey of methyl 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is HVZFNNCAOYGFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO4S2/c1-12-4-3-9-23(11-12)29(25,26)14-7-5-13(6-8-14)15-10-16(18(24)27-2)28-17(15)19(20,21)22/h5-8,10,12H,3-4,9,11H2,1-2H3.
What are the key properties of methyl 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
methyl 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 447.50 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 2813180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).