[1-(benzenesulfonyl)piperidin-3-yl]-(4-prop-2-ynoxypiperidin-1-yl)methanone

C20H26N2O4S — CID 136524854

IUPAC[1-(benzenesulfonyl)piperidin-3-yl]-(4-prop-2-ynoxypiperidin-1-yl)methanone
SMILESC#CCOC1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C20H26N2O4S/c1-2-15-26-18-10-13-21(14-11-18)20(23)17-7-6-12-22(16-17)27(24,25)19-8-4-3-5-9-19/h1,3-5,8-9,17-18H,6-7,10-16H2
InChIKeyGPHBUKUBBPBRIG-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.73
Rot. Bonds5

About [1-(benzenesulfonyl)piperidin-3-yl]-(4-prop-2-ynoxypiperidin-1-yl)methanone

[1-(benzenesulfonyl)piperidin-3-yl]-(4-prop-2-ynoxypiperidin-1-yl)methanone (PubChem CID 136524854) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is [1-(benzenesulfonyl)piperidin-3-yl]-(4-prop-2-ynoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)piperidin-3-yl]-(4-prop-2-ynoxypiperidin-1-yl)methanone
PubChem CID136524854
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name[1-(benzenesulfonyl)piperidin-3-yl]-(4-prop-2-ynoxypiperidin-1-yl)methanone
SMILESC#CCOC1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C20H26N2O4S/c1-2-15-26-18-10-13-21(14-11-18)20(23)17-7-6-12-22(16-17)27(24,25)19-8-4-3-5-9-19/h1,3-5,8-9,17-18H,6-7,10-16H2
InChIKeyGPHBUKUBBPBRIG-UHFFFAOYSA-N
XLogP1.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 5033864
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172
[1-(benzenesulfonyl)piperidin-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540587
(4-benzylpiperidin-1-yl)-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 126394359
[1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 119034210
[(3R)-1-naphthalen-2-ylsulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 124504662
[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 27151971
1-(benzenesulfonyl)-N-cyclopropyl-N-prop-2-ynylpiperidine-3-carboxamide
CID 126804241
[1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone
CID 55724411
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
(3S)-1-(benzenesulfonyl)-N-(3-cyclopentyloxypropyl)piperidine-3-carboxamide
CID 99622037
[1-(benzenesulfonyl)piperidin-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397032

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)piperidin-3-yl]-(4-prop-2-ynoxypiperidin-1-yl)methanone?
The IUPAC name of [1-(benzenesulfonyl)piperidin-3-yl]-(4-prop-2-ynoxypiperidin-1-yl)methanone (CID 136524854) is [1-(benzenesulfonyl)piperidin-3-yl]-(4-prop-2-ynoxypiperidin-1-yl)methanone.
What is the SMILES notation for [1-(benzenesulfonyl)piperidin-3-yl]-(4-prop-2-ynoxypiperidin-1-yl)methanone?
The canonical SMILES for [1-(benzenesulfonyl)piperidin-3-yl]-(4-prop-2-ynoxypiperidin-1-yl)methanone is C#CCOC1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)CC1.
What is the InChIKey of [1-(benzenesulfonyl)piperidin-3-yl]-(4-prop-2-ynoxypiperidin-1-yl)methanone?
The InChIKey is GPHBUKUBBPBRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-2-15-26-18-10-13-21(14-11-18)20(23)17-7-6-12-22(16-17)27(24,25)19-8-4-3-5-9-19/h1,3-5,8-9,17-18H,6-7,10-16H2.
What are the key properties of [1-(benzenesulfonyl)piperidin-3-yl]-(4-prop-2-ynoxypiperidin-1-yl)methanone?
[1-(benzenesulfonyl)piperidin-3-yl]-(4-prop-2-ynoxypiperidin-1-yl)methanone has a molecular weight of 390.51 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)piperidin-3-yl]-(4-prop-2-ynoxypiperidin-1-yl)methanone is sourced from PubChem (CID 136524854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).