[(3R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol

C17H29N3O3S — CID 97128182

IUPAC[(3R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol
SMILESCCn1ncc(S(=O)(=O)N2CCC[C@@](CO)(CC=C(C)C)C2)c1C
InChIInChI=1S/C17H29N3O3S/c1-5-20-15(4)16(11-18-20)24(22,23)19-10-6-8-17(12-19,13-21)9-7-14(2)3/h7,11,21H,5-6,8-10,12-13H2,1-4H3/t17-/m1/s1
InChIKeyWKFYZJOYGNSLKJ-QGZVFWFLSA-N
MW355.50 g/mol
LogP2.33
Rot. Bonds6

About [(3R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol

[(3R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol (PubChem CID 97128182) has the molecular formula C17H29N3O3S and a molecular weight of 355.50 g/mol. Its IUPAC name is [(3R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol
PubChem CID97128182
Molecular FormulaC17H29N3O3S
Molecular Weight355.50 g/mol
Exact Mass355.19
IUPAC Name[(3R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol
SMILESCCn1ncc(S(=O)(=O)N2CCC[C@@](CO)(CC=C(C)C)C2)c1C
InChIInChI=1S/C17H29N3O3S/c1-5-20-15(4)16(11-18-20)24(22,23)19-10-6-8-17(12-19,13-21)9-7-14(2)3/h7,11,21H,5-6,8-10,12-13H2,1-4H3/t17-/m1/s1
InChIKeyWKFYZJOYGNSLKJ-QGZVFWFLSA-N
XLogP2.33
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-enyl)piperidine-1-sulfonamide
CID 97132807
(3R)-3-[(dimethylamino)methyl]-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpyrrolidin-3-ol
CID 124982113
[(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol
CID 97137341
[(3S)-3-(3-methylbut-2-enyl)-1-(2-methylsulfonylethyl)piperidin-3-yl]methanol
CID 97140829
[(3S)-1-(2-chlorophenyl)sulfonyl-3-ethylpiperidin-3-yl]methanol
CID 97133385
[1-(benzenesulfonyl)-3-prop-2-enylpiperidin-3-yl]methanol
CID 72844633
1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone
CID 72907139
1'-(1-ethyl-5-methylpyrazol-4-yl)sulfonylspiro[1H-indole-3,4'-piperidine]-2-one
CID 56903224
2-[(3S)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-methyl-1,3-thiazole
CID 125018683
3-[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 97133437
[(3S)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol
CID 97140915
3-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 70748709

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol?
The IUPAC name of [(3R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol (CID 97128182) is [(3R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol?
The canonical SMILES for [(3R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol is CCn1ncc(S(=O)(=O)N2CCC[C@@](CO)(CC=C(C)C)C2)c1C.
What is the InChIKey of [(3R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol?
The InChIKey is WKFYZJOYGNSLKJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H29N3O3S/c1-5-20-15(4)16(11-18-20)24(22,23)19-10-6-8-17(12-19,13-21)9-7-14(2)3/h7,11,21H,5-6,8-10,12-13H2,1-4H3/t17-/m1/s1.
What are the key properties of [(3R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol?
[(3R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol has a molecular weight of 355.50 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol is sourced from PubChem (CID 97128182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).