(3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid

C14H19NO6S — CID 135093155

IUPAC(3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CC[C@@H](O)[C@@H](C(=O)O)C1
InChIInChI=1S/C14H19NO6S/c1-9-3-4-12(21-2)13(7-9)22(19,20)15-6-5-11(16)10(8-15)14(17)18/h3-4,7,10-11,16H,5-6,8H2,1-2H3,(H,17,18)/t10-,11+/m0/s1
InChIKeyVSNBTIHSRITYDD-WDEREUQCSA-N
MW329.37 g/mol
LogP0.46
Rot. Bonds4

About (3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid

(3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 135093155) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID135093155
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name(3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CC[C@@H](O)[C@@H](C(=O)O)C1
InChIInChI=1S/C14H19NO6S/c1-9-3-4-12(21-2)13(7-9)22(19,20)15-6-5-11(16)10(8-15)14(17)18/h3-4,7,10-11,16H,5-6,8H2,1-2H3,(H,17,18)/t10-,11+/m0/s1
InChIKeyVSNBTIHSRITYDD-WDEREUQCSA-N
XLogP0.46
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 113005859
(3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135105405
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane
CID 82252101
[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 43589701
4-(2-methoxy-5-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2933021
cyclohexyl-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110347019
N-(4-acetamidophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 126382202
(3S)-N-(4-acetamidophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302817
2-hydroxy-5-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid
CID 4742000
1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine
CID 131703855
(3R)-N-cyclohexyl-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302754

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 135093155) is (3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid is COc1ccc(C)cc1S(=O)(=O)N1CC[C@@H](O)[C@@H](C(=O)O)C1.
What is the InChIKey of (3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is VSNBTIHSRITYDD-WDEREUQCSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-9-3-4-12(21-2)13(7-9)22(19,20)15-6-5-11(16)10(8-15)14(17)18/h3-4,7,10-11,16H,5-6,8H2,1-2H3,(H,17,18)/t10-,11+/m0/s1.
What are the key properties of (3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 329.37 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 135093155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).