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

C15H22N4O2S2 — CID 46982197

IUPAC1-butylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine
SMILESCCCCS(=O)(=O)N1CCC(n2cc(-c3ccsc3)nn2)CC1
InChIInChI=1S/C15H22N4O2S2/c1-2-3-10-23(20,21)18-7-4-14(5-8-18)19-11-15(16-17-19)13-6-9-22-12-13/h6,9,11-12,14H,2-5,7-8,10H2,1H3
InChIKeyZVMCRXXZHGNAOJ-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.77
Rot. Bonds6

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

1-butylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine (PubChem CID 46982197) has the molecular formula C15H22N4O2S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-butylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine.

Molecular Properties

Compound Name1-butylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine
PubChem CID46982197
Molecular FormulaC15H22N4O2S2
Molecular Weight354.50 g/mol
Exact Mass354.12
IUPAC Name1-butylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine
SMILESCCCCS(=O)(=O)N1CCC(n2cc(-c3ccsc3)nn2)CC1
InChIInChI=1S/C15H22N4O2S2/c1-2-3-10-23(20,21)18-7-4-14(5-8-18)19-11-15(16-17-19)13-6-9-22-12-13/h6,9,11-12,14H,2-5,7-8,10H2,1H3
InChIKeyZVMCRXXZHGNAOJ-UHFFFAOYSA-N
XLogP2.77
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine?
The IUPAC name of 1-butylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine (CID 46982197) is 1-butylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine.
What is the SMILES notation for 1-butylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine?
The canonical SMILES for 1-butylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine is CCCCS(=O)(=O)N1CCC(n2cc(-c3ccsc3)nn2)CC1.
What is the InChIKey of 1-butylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine?
The InChIKey is ZVMCRXXZHGNAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S2/c1-2-3-10-23(20,21)18-7-4-14(5-8-18)19-11-15(16-17-19)13-6-9-22-12-13/h6,9,11-12,14H,2-5,7-8,10H2,1H3.
What are the key properties of 1-butylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine?
1-butylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine has a molecular weight of 354.50 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine is sourced from PubChem (CID 46982197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).