1-(benzenesulfonyl)-3-prop-2-ynylpiperidin-3-ol

C14H17NO3S — CID 71662628

IUPAC1-(benzenesulfonyl)-3-prop-2-ynylpiperidin-3-ol
SMILESC#CCC1(O)CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H17NO3S/c1-2-9-14(16)10-6-11-15(12-14)19(17,18)13-7-4-3-5-8-13/h1,3-5,7-8,16H,6,9-12H2
InChIKeySDDPRTIWDRMPRG-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.23
Rot. Bonds3

About 1-(benzenesulfonyl)-3-prop-2-ynylpiperidin-3-ol

1-(benzenesulfonyl)-3-prop-2-ynylpiperidin-3-ol (PubChem CID 71662628) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-prop-2-ynylpiperidin-3-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-prop-2-ynylpiperidin-3-ol
PubChem CID71662628
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name1-(benzenesulfonyl)-3-prop-2-ynylpiperidin-3-ol
SMILESC#CCC1(O)CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H17NO3S/c1-2-9-14(16)10-6-11-15(12-14)19(17,18)13-7-4-3-5-8-13/h1,3-5,7-8,16H,6,9-12H2
InChIKeySDDPRTIWDRMPRG-UHFFFAOYSA-N
XLogP1.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-4-methylazepan-4-ol
CID 107407045
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(hydroxymethyl)piperidin-3-ol
CID 164635553
[1-(benzenesulfonyl)-3-prop-2-enylpiperidin-3-yl]methanol
CID 72844633
1,3-bis(benzenesulfonyl)-1,3-diazocane
CID 13382390
1-(benzenesulfonyl)-3,3-dimethylpyrrolidine
CID 13427462
1-(benzenesulfonyl)-N-cyclopropyl-N-prop-2-ynylpiperidine-3-carboxamide
CID 126804241
1-[(6R)-8-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone
CID 97449128
1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol
CID 56908943
9-(benzenesulfonyl)-2-methyl-2,9-diazaspiro[5.5]undecane
CID 3233376
[1-(benzenesulfonyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777513
(5S)-7-(benzenesulfonyl)-2-pyridin-4-yl-2,7-diazaspiro[4.5]decane
CID 3235151
(3R)-1'-(benzenesulfonyl)-1-methylspiro[indole-3,3'-piperidine]-2-one
CID 95716062

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-prop-2-ynylpiperidin-3-ol?
The IUPAC name of 1-(benzenesulfonyl)-3-prop-2-ynylpiperidin-3-ol (CID 71662628) is 1-(benzenesulfonyl)-3-prop-2-ynylpiperidin-3-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-3-prop-2-ynylpiperidin-3-ol?
The canonical SMILES for 1-(benzenesulfonyl)-3-prop-2-ynylpiperidin-3-ol is C#CCC1(O)CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-(benzenesulfonyl)-3-prop-2-ynylpiperidin-3-ol?
The InChIKey is SDDPRTIWDRMPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-2-9-14(16)10-6-11-15(12-14)19(17,18)13-7-4-3-5-8-13/h1,3-5,7-8,16H,6,9-12H2.
What are the key properties of 1-(benzenesulfonyl)-3-prop-2-ynylpiperidin-3-ol?
1-(benzenesulfonyl)-3-prop-2-ynylpiperidin-3-ol has a molecular weight of 279.36 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-prop-2-ynylpiperidin-3-ol is sourced from PubChem (CID 71662628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).