2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone

C22H23NO4S2 — CID 162254368

IUPAC2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone
SMILESC#CCN1CCC(C(=O)CO)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1
InChIInChI=1S/C22H23NO4S2/c1-2-14-23-15-12-22(13-16-23,21(25)17-24)29(26,27)20-10-8-19(9-11-20)28-18-6-4-3-5-7-18/h1,3-11,24H,12-17H2
InChIKeyBOOSQRMACOCVKC-UHFFFAOYSA-N
MW429.56 g/mol
LogP2.64
Rot. Bonds7

About 2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone

2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone (PubChem CID 162254368) has the molecular formula C22H23NO4S2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone
PubChem CID162254368
Molecular FormulaC22H23NO4S2
Molecular Weight429.56 g/mol
Exact Mass429.11
IUPAC Name2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone
SMILESC#CCN1CCC(C(=O)CO)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1
InChIInChI=1S/C22H23NO4S2/c1-2-14-23-15-12-22(13-16-23,21(25)17-24)29(26,27)20-10-8-19(9-11-20)28-18-6-4-3-5-7-18/h1,3-11,24H,12-17H2
InChIKeyBOOSQRMACOCVKC-UHFFFAOYSA-N
XLogP2.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
CID 11604680
4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride
CID 161136041
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-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone
CID 162254369
1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone
CID 59966526
N-hydroxy-1-methylsulfonyl-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 11684850
N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide
CID 22485358
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide
CID 22485255
4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid
CID 46938516
ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
CID 46939656
N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyloxane-4-carboxamide
CID 22485342

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone (CID 162254368) is 2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone is C#CCN1CCC(C(=O)CO)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1.
What is the InChIKey of 2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone?
The InChIKey is BOOSQRMACOCVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S2/c1-2-14-23-15-12-22(13-16-23,21(25)17-24)29(26,27)20-10-8-19(9-11-20)28-18-6-4-3-5-7-18/h1,3-11,24H,12-17H2.
What are the key properties of 2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone?
2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone has a molecular weight of 429.56 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone is sourced from PubChem (CID 162254368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).