(3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid

C13H17NO5S2 — CID 135096916

IUPAC(3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCSc1ccc(S(=O)(=O)N2CC[C@@H](O)[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C13H17NO5S2/c1-20-9-2-4-10(5-3-9)21(18,19)14-7-6-12(15)11(8-14)13(16)17/h2-5,11-12,15H,6-8H2,1H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyRMJDWOXZVQLMCW-NWDGAFQWSA-N
MW331.42 g/mol
LogP0.86
Rot. Bonds4

About (3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid

(3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 135096916) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID135096916
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name(3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCSc1ccc(S(=O)(=O)N2CC[C@@H](O)[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C13H17NO5S2/c1-20-9-2-4-10(5-3-9)21(18,19)14-7-6-12(15)11(8-14)13(16)17/h2-5,11-12,15H,6-8H2,1H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyRMJDWOXZVQLMCW-NWDGAFQWSA-N
XLogP0.86
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135090575
(3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135089062
(3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135110813
(3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135105405
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135089574
N-methyl-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285254
(3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 135100519
4-(3-methylpiperidin-1-yl)sulfonyl-N-(4-methylsulfanylphenyl)benzamide
CID 16811498
(3S,4S)-4-hydroxy-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135107188
N-methyl-1-(4-methylsulfanylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714741
N-(4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935217
1-[4-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 42113808

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 135096916) is (3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid is CSc1ccc(S(=O)(=O)N2CC[C@@H](O)[C@@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is RMJDWOXZVQLMCW-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-20-9-2-4-10(5-3-9)21(18,19)14-7-6-12(15)11(8-14)13(16)17/h2-5,11-12,15H,6-8H2,1H3,(H,16,17)/t11-,12+/m0/s1.
What are the key properties of (3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 0.86, 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-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 135096916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).