1-ethylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine

C13H18N4O2S2 — CID 28667162

IUPAC1-ethylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine
SMILESCCS(=O)(=O)N1CCC(n2cc(-c3ccsc3)nn2)CC1
InChIInChI=1S/C13H18N4O2S2/c1-2-21(18,19)16-6-3-12(4-7-16)17-9-13(14-15-17)11-5-8-20-10-11/h5,8-10,12H,2-4,6-7H2,1H3
InChIKeySQZJVPURTATQOC-UHFFFAOYSA-N
MW326.45 g/mol
LogP1.99
Rot. Bonds4

About 1-ethylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine

1-ethylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine (PubChem CID 28667162) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine.

Molecular Properties

Compound Name1-ethylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine
PubChem CID28667162
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name1-ethylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine
SMILESCCS(=O)(=O)N1CCC(n2cc(-c3ccsc3)nn2)CC1
InChIInChI=1S/C13H18N4O2S2/c1-2-21(18,19)16-6-3-12(4-7-16)17-9-13(14-15-17)11-5-8-20-10-11/h5,8-10,12H,2-4,6-7H2,1H3
InChIKeySQZJVPURTATQOC-UHFFFAOYSA-N
XLogP1.99
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine?
The IUPAC name of 1-ethylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine (CID 28667162) is 1-ethylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine.
What is the SMILES notation for 1-ethylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine?
The canonical SMILES for 1-ethylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine is CCS(=O)(=O)N1CCC(n2cc(-c3ccsc3)nn2)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine?
The InChIKey is SQZJVPURTATQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-2-21(18,19)16-6-3-12(4-7-16)17-9-13(14-15-17)11-5-8-20-10-11/h5,8-10,12H,2-4,6-7H2,1H3.
What are the key properties of 1-ethylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine?
1-ethylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine has a molecular weight of 326.45 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine is sourced from PubChem (CID 28667162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).