(2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol

C14H21NO4S — CID 10685556

IUPAC(2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
SMILESCc1ccc(S(=O)(=O)N2[C@@H](CO)[C@@H](O)CC2(C)C)cc1
InChIInChI=1S/C14H21NO4S/c1-10-4-6-11(7-5-10)20(18,19)15-12(9-16)13(17)8-14(15,2)3/h4-7,12-13,16-17H,8-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyJYFBNVPQRTXTFI-STQMWFEESA-N
MW299.39 g/mol
LogP0.89
Rot. Bonds3

About (2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol

(2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol (PubChem CID 10685556) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is (2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
PubChem CID10685556
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
SMILESCc1ccc(S(=O)(=O)N2[C@@H](CO)[C@@H](O)CC2(C)C)cc1
InChIInChI=1S/C14H21NO4S/c1-10-4-6-11(7-5-10)20(18,19)15-12(9-16)13(17)8-14(15,2)3/h4-7,12-13,16-17H,8-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyJYFBNVPQRTXTFI-STQMWFEESA-N
XLogP0.89
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 15418142
1-[4,4-dimethyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethane-1,2-diol
CID 10756585
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
[(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 102507295
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 19893286
3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
CID 134896823
dimethyl (1S,4R)-1-methyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 10785813
5-ethoxy-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 135054158
[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]methanol
CID 15707467
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of (2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol (CID 10685556) is (2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for (2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol is Cc1ccc(S(=O)(=O)N2[C@@H](CO)[C@@H](O)CC2(C)C)cc1.
What is the InChIKey of (2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is JYFBNVPQRTXTFI-STQMWFEESA-N. The full InChI is InChI=1S/C14H21NO4S/c1-10-4-6-11(7-5-10)20(18,19)15-12(9-16)13(17)8-14(15,2)3/h4-7,12-13,16-17H,8-9H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol?
(2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol has a molecular weight of 299.39 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 10685556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).