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4-(furan-2-ylmethylsulfonyl)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine

C19H25NO6S2 — CID 90590716

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(furan-2-ylmethylsulfonyl)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCC(S(=O)(=O)Cc2ccco2)CC1
InChIInChI=1S/C19H25NO6S2/c1-14-11-18(25-3)19(12-15(14)2)28(23,24)20-8-6-17(7-9-20)27(21,22)13-16-5-4-10-26-16/h4-5,10-12,17H,6-9,13H2,1-3H3
InChIKeyBKOZGUZVXSGAGT-UHFFFAOYSA-N
MW427.54 g/mol
LogP2.67
Rot. Bonds6

About 4-(furan-2-ylmethylsulfonyl)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine

4-(furan-2-ylmethylsulfonyl)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine (PubChem CID 90590716) has the molecular formula C19H25NO6S2 and a molecular weight of 427.54 g/mol. Its IUPAC name is 4-(furan-2-ylmethylsulfonyl)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(furan-2-ylmethylsulfonyl)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
PubChem CID90590716
Molecular FormulaC19H25NO6S2
Molecular Weight427.54 g/mol
Exact Mass427.11
IUPAC Name4-(furan-2-ylmethylsulfonyl)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCC(S(=O)(=O)Cc2ccco2)CC1
InChIInChI=1S/C19H25NO6S2/c1-14-11-18(25-3)19(12-15(14)2)28(23,24)20-8-6-17(7-9-20)27(21,22)13-16-5-4-10-26-16/h4-5,10-12,17H,6-9,13H2,1-3H3
InChIKeyBKOZGUZVXSGAGT-UHFFFAOYSA-N
XLogP2.67
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethylsulfonyl)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine?
The IUPAC name of 4-(furan-2-ylmethylsulfonyl)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine (CID 90590716) is 4-(furan-2-ylmethylsulfonyl)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-(furan-2-ylmethylsulfonyl)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine?
The canonical SMILES for 4-(furan-2-ylmethylsulfonyl)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine is COc1cc(C)c(C)cc1S(=O)(=O)N1CCC(S(=O)(=O)Cc2ccco2)CC1.
What is the InChIKey of 4-(furan-2-ylmethylsulfonyl)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine?
The InChIKey is BKOZGUZVXSGAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6S2/c1-14-11-18(25-3)19(12-15(14)2)28(23,24)20-8-6-17(7-9-20)27(21,22)13-16-5-4-10-26-16/h4-5,10-12,17H,6-9,13H2,1-3H3.
What are the key properties of 4-(furan-2-ylmethylsulfonyl)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine?
4-(furan-2-ylmethylsulfonyl)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine has a molecular weight of 427.54 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylsulfonyl)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine is sourced from PubChem (CID 90590716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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