(3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol

C13H19NO4S — CID 131932032

IUPAC(3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](O)[C@@H](O)C2)c(C)c1
InChIInChI=1S/C13H19NO4S/c1-9-3-4-13(10(2)7-9)19(17,18)14-6-5-11(15)12(16)8-14/h3-4,7,11-12,15-16H,5-6,8H2,1-2H3/t11-,12-/m0/s1
InChIKeyOEJQYSJNDSDCPZ-RYUDHWBXSA-N
MW285.37 g/mol
LogP0.42
Rot. Bonds2

About (3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol

(3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol (PubChem CID 131932032) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is (3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol
PubChem CID131932032
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name(3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](O)[C@@H](O)C2)c(C)c1
InChIInChI=1S/C13H19NO4S/c1-9-3-4-13(10(2)7-9)19(17,18)14-6-5-11(15)12(16)8-14/h3-4,7,11-12,15-16H,5-6,8H2,1-2H3/t11-,12-/m0/s1
InChIKeyOEJQYSJNDSDCPZ-RYUDHWBXSA-N
XLogP0.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethylphenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79867451
1-(2,4-dimethylphenyl)sulfonyl-3-ethylpiperidin-4-amine
CID 81458322
3-bromo-1-(2,4-dimethylphenyl)sulfonylpiperidine
CID 80675434
1-(2,4-dimethylphenyl)sulfonylpiperidin-3-amine
CID 43120028
(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
CID 71683265
1-(2-chloro-4-methylphenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680582
4-(2,4-dimethylphenyl)sulfonyl-2-methylmorpholine
CID 51294935
N-[[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990508
(1R)-1-[(3R)-1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124557704
N-(2-aminoethyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 119971282
2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]isoindole-1,3-dione
CID 113082559
2-[4-(2,4-dimethylphenyl)sulfonyl-1-methylpiperazin-2-yl]ethanol
CID 131944827

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol?
The IUPAC name of (3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol (CID 131932032) is (3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol is Cc1ccc(S(=O)(=O)N2CC[C@H](O)[C@@H](O)C2)c(C)c1.
What is the InChIKey of (3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol?
The InChIKey is OEJQYSJNDSDCPZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9-3-4-13(10(2)7-9)19(17,18)14-6-5-11(15)12(16)8-14/h3-4,7,11-12,15-16H,5-6,8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol?
(3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol has a molecular weight of 285.37 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol is sourced from PubChem (CID 131932032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).