[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclohexyl]methanone

C20H29NO5S — CID 155505570

IUPAC[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclohexyl]methanone
SMILESCS(=O)(=O)c1ccc(C2(C(=O)N3CC[C@H](CO)[C@H](O)C3)CCCCC2)cc1
InChIInChI=1S/C20H29NO5S/c1-27(25,26)17-7-5-16(6-8-17)20(10-3-2-4-11-20)19(24)21-12-9-15(14-22)18(23)13-21/h5-8,15,18,22-23H,2-4,9-14H2,1H3/t15-,18-/m1/s1
InChIKeyBNMKARGJMHUARL-CRAIPNDOSA-N
MW395.52 g/mol
LogP1.49
Rot. Bonds4

About [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclohexyl]methanone

[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclohexyl]methanone (PubChem CID 155505570) has the molecular formula C20H29NO5S and a molecular weight of 395.52 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclohexyl]methanone
PubChem CID155505570
Molecular FormulaC20H29NO5S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC Name[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclohexyl]methanone
SMILESCS(=O)(=O)c1ccc(C2(C(=O)N3CC[C@H](CO)[C@H](O)C3)CCCCC2)cc1
InChIInChI=1S/C20H29NO5S/c1-27(25,26)17-7-5-16(6-8-17)20(10-3-2-4-11-20)19(24)21-12-9-15(14-22)18(23)13-21/h5-8,15,18,22-23H,2-4,9-14H2,1H3/t15-,18-/m1/s1
InChIKeyBNMKARGJMHUARL-CRAIPNDOSA-N
XLogP1.49
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclohexyl]methanone with MolForge

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Related Compounds

[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 56914468
[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclobutyl]methanone
CID 72855028
[1-(4-methylsulfonylphenyl)cyclobutyl]-(3-propan-2-ylpiperidin-1-yl)methanone
CID 91793765
N-methyl-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide
CID 121496267
[1-(4-methylsulfonylphenyl)cyclobutyl]-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
CID 118796209
1-[1-(4-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 119355153
N-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide
CID 121498243
(2R)-1-[1-(4-methylsulfonylphenyl)cyclobutanecarbonyl]pyrrolidine-2-carboxamide
CID 118765159
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide
CID 118770787
1-[1-(4-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxamide
CID 56813691
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-chlorophenyl)cyclohexyl]methanone;hydrochloride
CID 119409853
[1-(4-bromophenyl)cyclopropyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900531

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclohexyl]methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclohexyl]methanone (CID 155505570) is [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclohexyl]methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclohexyl]methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclohexyl]methanone is CS(=O)(=O)c1ccc(C2(C(=O)N3CC[C@H](CO)[C@H](O)C3)CCCCC2)cc1.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclohexyl]methanone?
The InChIKey is BNMKARGJMHUARL-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H29NO5S/c1-27(25,26)17-7-5-16(6-8-17)20(10-3-2-4-11-20)19(24)21-12-9-15(14-22)18(23)13-21/h5-8,15,18,22-23H,2-4,9-14H2,1H3/t15-,18-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclohexyl]methanone?
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclohexyl]methanone has a molecular weight of 395.52 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclohexyl]methanone is sourced from PubChem (CID 155505570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).