methyl 4-(4-thiophen-3-ylpiperidin-1-yl)sulfonylbenzoate

C17H19NO4S2 — CID 71787161

IUPACmethyl 4-(4-thiophen-3-ylpiperidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccsc3)CC2)cc1
InChIInChI=1S/C17H19NO4S2/c1-22-17(19)14-2-4-16(5-3-14)24(20,21)18-9-6-13(7-10-18)15-8-11-23-12-15/h2-5,8,11-13H,6-7,9-10H2,1H3
InChIKeyXLTWCJHBEFAVLZ-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.10
Rot. Bonds4

About methyl 4-(4-thiophen-3-ylpiperidin-1-yl)sulfonylbenzoate

methyl 4-(4-thiophen-3-ylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 71787161) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is methyl 4-(4-thiophen-3-ylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4-thiophen-3-ylpiperidin-1-yl)sulfonylbenzoate
PubChem CID71787161
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC Namemethyl 4-(4-thiophen-3-ylpiperidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccsc3)CC2)cc1
InChIInChI=1S/C17H19NO4S2/c1-22-17(19)14-2-4-16(5-3-14)24(20,21)18-9-6-13(7-10-18)15-8-11-23-12-15/h2-5,8,11-13H,6-7,9-10H2,1H3
InChIKeyXLTWCJHBEFAVLZ-UHFFFAOYSA-N
XLogP3.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-thiophen-3-ylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 4-(4-thiophen-3-ylpiperidin-1-yl)sulfonylbenzoate (CID 71787161) is methyl 4-(4-thiophen-3-ylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 4-(4-thiophen-3-ylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 4-(4-thiophen-3-ylpiperidin-1-yl)sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccsc3)CC2)cc1.
What is the InChIKey of methyl 4-(4-thiophen-3-ylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is XLTWCJHBEFAVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-22-17(19)14-2-4-16(5-3-14)24(20,21)18-9-6-13(7-10-18)15-8-11-23-12-15/h2-5,8,11-13H,6-7,9-10H2,1H3.
What are the key properties of methyl 4-(4-thiophen-3-ylpiperidin-1-yl)sulfonylbenzoate?
methyl 4-(4-thiophen-3-ylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 365.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-thiophen-3-ylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 71787161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).