(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid

C14H19NO6S — CID 135090575

IUPAC(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
SMILESCCOc1ccc(S(=O)(=O)N2CC[C@H](O)[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C14H19NO6S/c1-2-21-10-3-5-11(6-4-10)22(19,20)15-8-7-13(16)12(9-15)14(17)18/h3-6,12-13,16H,2,7-9H2,1H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyZOXJJIDWWKECIG-STQMWFEESA-N
MW329.37 g/mol
LogP0.54
Rot. Bonds5

About (3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid

(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 135090575) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is (3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
PubChem CID135090575
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
SMILESCCOc1ccc(S(=O)(=O)N2CC[C@H](O)[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C14H19NO6S/c1-2-21-10-3-5-11(6-4-10)22(19,20)15-8-7-13(16)12(9-15)14(17)18/h3-6,12-13,16H,2,7-9H2,1H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyZOXJJIDWWKECIG-STQMWFEESA-N
XLogP0.54
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 66291356
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135089574
(3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135110813
(3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135089062
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol
CID 88954947
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
(3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135096916
1-[4-[1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 91921334
1-[1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115966431
S-[(3S)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate
CID 89169637
azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 35062852
2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid
CID 61226405

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid (CID 135090575) is (3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid is CCOc1ccc(S(=O)(=O)N2CC[C@H](O)[C@@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is ZOXJJIDWWKECIG-STQMWFEESA-N. The full InChI is InChI=1S/C14H19NO6S/c1-2-21-10-3-5-11(6-4-10)22(19,20)15-8-7-13(16)12(9-15)14(17)18/h3-6,12-13,16H,2,7-9H2,1H3,(H,17,18)/t12-,13-/m0/s1.
What are the key properties of (3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid?
(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 329.37 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 135090575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).