1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine

C15H23NO4S2 — CID 56797131

IUPAC1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine
SMILESCCC1CCN(c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C15H23NO4S2/c1-4-12-7-9-16(10-8-12)14-6-5-13(21(2,17)18)11-15(14)22(3,19)20/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyZAKHOAUKKJKNTR-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.12
Rot. Bonds4

About 1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine

1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine (PubChem CID 56797131) has the molecular formula C15H23NO4S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine.

Molecular Properties

Compound Name1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine
PubChem CID56797131
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC Name1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine
SMILESCCC1CCN(c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C15H23NO4S2/c1-4-12-7-9-16(10-8-12)14-6-5-13(21(2,17)18)11-15(14)22(3,19)20/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyZAKHOAUKKJKNTR-UHFFFAOYSA-N
XLogP2.12
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine?
The IUPAC name of 1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine (CID 56797131) is 1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine.
What is the SMILES notation for 1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine?
The canonical SMILES for 1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine is CCC1CCN(c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)CC1.
What is the InChIKey of 1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine?
The InChIKey is ZAKHOAUKKJKNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-4-12-7-9-16(10-8-12)14-6-5-13(21(2,17)18)11-15(14)22(3,19)20/h5-6,11-12H,4,7-10H2,1-3H3.
What are the key properties of 1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine?
1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine has a molecular weight of 345.49 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine is sourced from PubChem (CID 56797131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).