(1-benzylsulfonyl-3-prop-2-enylpiperidin-3-yl)methanol

C16H23NO3S — CID 72887102

IUPAC(1-benzylsulfonyl-3-prop-2-enylpiperidin-3-yl)methanol
SMILESC=CCC1(CO)CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C16H23NO3S/c1-2-9-16(14-18)10-6-11-17(13-16)21(19,20)12-15-7-4-3-5-8-15/h2-5,7-8,18H,1,6,9-14H2
InChIKeyPVWMUSJZDBQKRO-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.17
Rot. Bonds6

About (1-benzylsulfonyl-3-prop-2-enylpiperidin-3-yl)methanol

(1-benzylsulfonyl-3-prop-2-enylpiperidin-3-yl)methanol (PubChem CID 72887102) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (1-benzylsulfonyl-3-prop-2-enylpiperidin-3-yl)methanol.

Molecular Properties

Compound Name(1-benzylsulfonyl-3-prop-2-enylpiperidin-3-yl)methanol
PubChem CID72887102
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(1-benzylsulfonyl-3-prop-2-enylpiperidin-3-yl)methanol
SMILESC=CCC1(CO)CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C16H23NO3S/c1-2-9-16(14-18)10-6-11-17(13-16)21(19,20)12-15-7-4-3-5-8-15/h2-5,7-8,18H,1,6,9-14H2
InChIKeyPVWMUSJZDBQKRO-UHFFFAOYSA-N
XLogP2.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(benzenesulfonyl)-3-prop-2-enylpiperidin-3-yl]methanol
CID 72844633
[(3S)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol
CID 97140915
2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125016615
[(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol
CID 97137341
1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane
CID 140984157
N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124983540
1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 97112903
[3-benzyl-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]methanol
CID 45210574
[1-benzylsulfonyl-4-[(2-chlorophenyl)methyl]piperidin-4-yl]methanol
CID 25369839
2-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 97124499
1-[(6S)-4-benzylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 95043176
6-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]pyridine-2-carbonitrile
CID 97124386

Frequently Asked Questions

What is the IUPAC name of (1-benzylsulfonyl-3-prop-2-enylpiperidin-3-yl)methanol?
The IUPAC name of (1-benzylsulfonyl-3-prop-2-enylpiperidin-3-yl)methanol (CID 72887102) is (1-benzylsulfonyl-3-prop-2-enylpiperidin-3-yl)methanol.
What is the SMILES notation for (1-benzylsulfonyl-3-prop-2-enylpiperidin-3-yl)methanol?
The canonical SMILES for (1-benzylsulfonyl-3-prop-2-enylpiperidin-3-yl)methanol is C=CCC1(CO)CCCN(S(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of (1-benzylsulfonyl-3-prop-2-enylpiperidin-3-yl)methanol?
The InChIKey is PVWMUSJZDBQKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-2-9-16(14-18)10-6-11-17(13-16)21(19,20)12-15-7-4-3-5-8-15/h2-5,7-8,18H,1,6,9-14H2.
What are the key properties of (1-benzylsulfonyl-3-prop-2-enylpiperidin-3-yl)methanol?
(1-benzylsulfonyl-3-prop-2-enylpiperidin-3-yl)methanol has a molecular weight of 309.43 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylsulfonyl-3-prop-2-enylpiperidin-3-yl)methanol is sourced from PubChem (CID 72887102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).