3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol

C16H21NO3S — CID 60845822

IUPAC3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C16H21NO3S/c1-2-15-7-3-4-12-17(15)21(19,20)16-10-8-14(9-11-16)6-5-13-18/h8-11,15,18H,2-4,7,12-13H2,1H3
InChIKeyXSZQOPVUIVBBJC-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.98
Rot. Bonds3

About 3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol

3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol (PubChem CID 60845822) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
PubChem CID60845822
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C16H21NO3S/c1-2-15-7-3-4-12-17(15)21(19,20)16-10-8-14(9-11-16)6-5-13-18/h8-11,15,18H,2-4,7,12-13H2,1H3
InChIKeyXSZQOPVUIVBBJC-UHFFFAOYSA-N
XLogP1.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.98
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

3-[4-(3-ethylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60823840
2-ethyl-1-(4-isocyanatophenyl)sulfonylpiperidine
CID 169354521
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanol
CID 43574420
3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60844774
[1-(4-bromophenyl)sulfonylazepan-2-yl]methanol
CID 116636618
methyl N-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylphenyl]carbamate
CID 40635393
[4-(2-propylpiperidin-1-yl)sulfonylphenyl]methanol
CID 83057310
1-[4-(3-chloropropyl)phenyl]sulfonyl-2-ethylpiperidine
CID 62922384
2-chloro-N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 28962638
3-[4-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
CID 60844239
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine
CID 110429014

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol (CID 60845822) is 3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol is CCC1CCCCN1S(=O)(=O)c1ccc(C#CCO)cc1.
What is the InChIKey of 3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The InChIKey is XSZQOPVUIVBBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-2-15-7-3-4-12-17(15)21(19,20)16-10-8-14(9-11-16)6-5-13-18/h8-11,15,18H,2-4,7,12-13H2,1H3.
What are the key properties of 3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol has a molecular weight of 307.42 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 60845822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).