methyl 4-(4-methylphenyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxylate

C18H21NO4S2 — CID 16804921

IUPACmethyl 4-(4-methylphenyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C18H21NO4S2/c1-13-6-8-14(9-7-13)15-12-24-16(18(20)23-2)17(15)25(21,22)19-10-4-3-5-11-19/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyCWDJWCBVCDJPMO-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.68
Rot. Bonds4

About methyl 4-(4-methylphenyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxylate

methyl 4-(4-methylphenyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxylate (PubChem CID 16804921) has the molecular formula C18H21NO4S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl 4-(4-methylphenyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methylphenyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxylate
PubChem CID16804921
Molecular FormulaC18H21NO4S2
Molecular Weight379.50 g/mol
Exact Mass379.09
IUPAC Namemethyl 4-(4-methylphenyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C18H21NO4S2/c1-13-6-8-14(9-7-13)15-12-24-16(18(20)23-2)17(15)25(21,22)19-10-4-3-5-11-19/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyCWDJWCBVCDJPMO-UHFFFAOYSA-N
XLogP3.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(4-methylphenyl)-3-piperidin-1-ylsulfonylthiophene-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-methylphenyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 4-(4-methylphenyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxylate (CID 16804921) is methyl 4-(4-methylphenyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(4-methylphenyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-(4-methylphenyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxylate is COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCCCC1.
What is the InChIKey of methyl 4-(4-methylphenyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxylate?
The InChIKey is CWDJWCBVCDJPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S2/c1-13-6-8-14(9-7-13)15-12-24-16(18(20)23-2)17(15)25(21,22)19-10-4-3-5-11-19/h6-9,12H,3-5,10-11H2,1-2H3.
What are the key properties of methyl 4-(4-methylphenyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxylate?
methyl 4-(4-methylphenyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylphenyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 16804921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).