(2R,4S)-1-[2,4-bis(methylsulfonyl)phenyl]-2,4-dimethylpiperidine

C15H23NO4S2 — CID 95981451

IUPAC(2R,4S)-1-[2,4-bis(methylsulfonyl)phenyl]-2,4-dimethylpiperidine
SMILESC[C@H]1CCN(c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)[C@H](C)C1
InChIInChI=1S/C15H23NO4S2/c1-11-7-8-16(12(2)9-11)14-6-5-13(21(3,17)18)10-15(14)22(4,19)20/h5-6,10-12H,7-9H2,1-4H3/t11-,12+/m0/s1
InChIKeyNBWKKBQJFANSHZ-NWDGAFQWSA-N
MW345.49 g/mol
LogP2.12
Rot. Bonds3

About (2R,4S)-1-[2,4-bis(methylsulfonyl)phenyl]-2,4-dimethylpiperidine

(2R,4S)-1-[2,4-bis(methylsulfonyl)phenyl]-2,4-dimethylpiperidine (PubChem CID 95981451) has the molecular formula C15H23NO4S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (2R,4S)-1-[2,4-bis(methylsulfonyl)phenyl]-2,4-dimethylpiperidine.

Molecular Properties

Compound Name(2R,4S)-1-[2,4-bis(methylsulfonyl)phenyl]-2,4-dimethylpiperidine
PubChem CID95981451
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC Name(2R,4S)-1-[2,4-bis(methylsulfonyl)phenyl]-2,4-dimethylpiperidine
SMILESC[C@H]1CCN(c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)[C@H](C)C1
InChIInChI=1S/C15H23NO4S2/c1-11-7-8-16(12(2)9-11)14-6-5-13(21(3,17)18)10-15(14)22(4,19)20/h5-6,10-12H,7-9H2,1-4H3/t11-,12+/m0/s1
InChIKeyNBWKKBQJFANSHZ-NWDGAFQWSA-N
XLogP2.12
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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 (2R,4S)-1-[2,4-bis(methylsulfonyl)phenyl]-2,4-dimethylpiperidine?
The IUPAC name of (2R,4S)-1-[2,4-bis(methylsulfonyl)phenyl]-2,4-dimethylpiperidine (CID 95981451) is (2R,4S)-1-[2,4-bis(methylsulfonyl)phenyl]-2,4-dimethylpiperidine.
What is the SMILES notation for (2R,4S)-1-[2,4-bis(methylsulfonyl)phenyl]-2,4-dimethylpiperidine?
The canonical SMILES for (2R,4S)-1-[2,4-bis(methylsulfonyl)phenyl]-2,4-dimethylpiperidine is C[C@H]1CCN(c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)[C@H](C)C1.
What is the InChIKey of (2R,4S)-1-[2,4-bis(methylsulfonyl)phenyl]-2,4-dimethylpiperidine?
The InChIKey is NBWKKBQJFANSHZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-11-7-8-16(12(2)9-11)14-6-5-13(21(3,17)18)10-15(14)22(4,19)20/h5-6,10-12H,7-9H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of (2R,4S)-1-[2,4-bis(methylsulfonyl)phenyl]-2,4-dimethylpiperidine?
(2R,4S)-1-[2,4-bis(methylsulfonyl)phenyl]-2,4-dimethylpiperidine has a molecular weight of 345.49 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[2,4-bis(methylsulfonyl)phenyl]-2,4-dimethylpiperidine is sourced from PubChem (CID 95981451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).