4-(furan-2-ylmethylsulfonyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

C16H23N3O5S2 — CID 90590747

IUPAC4-(furan-2-ylmethylsulfonyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(S(=O)(=O)Cc2ccco2)CC1
InChIInChI=1S/C16H23N3O5S2/c1-12-16(13(2)18(3)17-12)26(22,23)19-8-6-15(7-9-19)25(20,21)11-14-5-4-10-24-14/h4-5,10,15H,6-9,11H2,1-3H3
InChIKeyLBIOOKQKVGHIBZ-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.40
Rot. Bonds5

About 4-(furan-2-ylmethylsulfonyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

4-(furan-2-ylmethylsulfonyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 90590747) has the molecular formula C16H23N3O5S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-(furan-2-ylmethylsulfonyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(furan-2-ylmethylsulfonyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
PubChem CID90590747
Molecular FormulaC16H23N3O5S2
Molecular Weight401.51 g/mol
Exact Mass401.11
IUPAC Name4-(furan-2-ylmethylsulfonyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(S(=O)(=O)Cc2ccco2)CC1
InChIInChI=1S/C16H23N3O5S2/c1-12-16(13(2)18(3)17-12)26(22,23)19-8-6-15(7-9-19)25(20,21)11-14-5-4-10-24-14/h4-5,10,15H,6-9,11H2,1-3H3
InChIKeyLBIOOKQKVGHIBZ-UHFFFAOYSA-N
XLogP1.40
TPSA102.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethylsulfonyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-(furan-2-ylmethylsulfonyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (CID 90590747) is 4-(furan-2-ylmethylsulfonyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-(furan-2-ylmethylsulfonyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-(furan-2-ylmethylsulfonyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(S(=O)(=O)Cc2ccco2)CC1.
What is the InChIKey of 4-(furan-2-ylmethylsulfonyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is LBIOOKQKVGHIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S2/c1-12-16(13(2)18(3)17-12)26(22,23)19-8-6-15(7-9-19)25(20,21)11-14-5-4-10-24-14/h4-5,10,15H,6-9,11H2,1-3H3.
What are the key properties of 4-(furan-2-ylmethylsulfonyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
4-(furan-2-ylmethylsulfonyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 401.51 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylsulfonyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 90590747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).