1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone

C22H23NO4S — CID 59966526

IUPAC1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone
SMILESC#CCN1CCC(C(C)=O)(S(=O)(=O)c2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C22H23NO4S/c1-3-14-23-15-12-22(13-16-23,18(2)24)28(25,26)21-11-7-10-20(17-21)27-19-8-5-4-6-9-19/h1,4-11,17H,12-16H2,2H3
InChIKeyBTDGHPIHUCZMAT-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.31
Rot. Bonds6

About 1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone

1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone (PubChem CID 59966526) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone
PubChem CID59966526
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone
SMILESC#CCN1CCC(C(C)=O)(S(=O)(=O)c2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C22H23NO4S/c1-3-14-23-15-12-22(13-16-23,18(2)24)28(25,26)21-11-7-10-20(17-21)27-19-8-5-4-6-9-19/h1,4-11,17H,12-16H2,2H3
InChIKeyBTDGHPIHUCZMAT-UHFFFAOYSA-N
XLogP3.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride
CID 11719052
N-hydroxy-4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
CID 11561492
1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate
CID 22985962
tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate
CID 22985992
4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride
CID 131723836
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide
CID 22485255
ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
CID 46939656
ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
CID 11604680
2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone
CID 162254368
1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11711856
N-hydroxy-1,3-dimethyl-5-(3-phenoxyphenyl)sulfonyl-1,3-diazinane-5-carboxamide
CID 22985853
1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11590525

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone?
The IUPAC name of 1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone (CID 59966526) is 1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone.
What is the SMILES notation for 1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone?
The canonical SMILES for 1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone is C#CCN1CCC(C(C)=O)(S(=O)(=O)c2cccc(Oc3ccccc3)c2)CC1.
What is the InChIKey of 1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone?
The InChIKey is BTDGHPIHUCZMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-3-14-23-15-12-22(13-16-23,18(2)24)28(25,26)21-11-7-10-20(17-21)27-19-8-5-4-6-9-19/h1,4-11,17H,12-16H2,2H3.
What are the key properties of 1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone?
1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone has a molecular weight of 397.50 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone is sourced from PubChem (CID 59966526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).