methyl 4-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)thiophene-2-carboxylate

C18H18F3NO4S2 — CID 2811106

IUPACmethyl 4-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C(F)(F)F)s1
InChIInChI=1S/C18H18F3NO4S2/c1-26-17(23)15-11-14(16(27-15)18(19,20)21)12-5-7-13(8-6-12)28(24,25)22-9-3-2-4-10-22/h5-8,11H,2-4,9-10H2,1H3
InChIKeyFSYNOCBAAFALTL-UHFFFAOYSA-N
MW433.47 g/mol
LogP4.40
Rot. Bonds4

About methyl 4-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)thiophene-2-carboxylate

methyl 4-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 2811106) has the molecular formula C18H18F3NO4S2 and a molecular weight of 433.47 g/mol. Its IUPAC name is methyl 4-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID2811106
Molecular FormulaC18H18F3NO4S2
Molecular Weight433.47 g/mol
Exact Mass433.06
IUPAC Namemethyl 4-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C(F)(F)F)s1
InChIInChI=1S/C18H18F3NO4S2/c1-26-17(23)15-11-14(16(27-15)18(19,20)21)12-5-7-13(8-6-12)28(24,25)22-9-3-2-4-10-22/h5-8,11H,2-4,9-10H2,1H3
InChIKeyFSYNOCBAAFALTL-UHFFFAOYSA-N
XLogP4.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)thiophene-2-carboxylate (CID 2811106) is methyl 4-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)thiophene-2-carboxylate is COC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C(F)(F)F)s1.
What is the InChIKey of methyl 4-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is FSYNOCBAAFALTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4S2/c1-26-17(23)15-11-14(16(27-15)18(19,20)21)12-5-7-13(8-6-12)28(24,25)22-9-3-2-4-10-22/h5-8,11H,2-4,9-10H2,1H3.
What are the key properties of methyl 4-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)thiophene-2-carboxylate?
methyl 4-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 433.47 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 2811106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).