1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone

C14H19NO3S2 — CID 124856123

IUPAC1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone
SMILESCS[C@@H]1CCCN(S(=O)(=O)c2ccc(C(C)=O)cc2)C1
InChIInChI=1S/C14H19NO3S2/c1-11(16)12-5-7-14(8-6-12)20(17,18)15-9-3-4-13(10-15)19-2/h5-8,13H,3-4,9-10H2,1-2H3/t13-/m1/s1
InChIKeyZVUUQDMSRZAQBY-CYBMUJFWSA-N
MW313.44 g/mol
LogP2.41
Rot. Bonds4

About 1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone

1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 124856123) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone
PubChem CID124856123
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone
SMILESCS[C@@H]1CCCN(S(=O)(=O)c2ccc(C(C)=O)cc2)C1
InChIInChI=1S/C14H19NO3S2/c1-11(16)12-5-7-14(8-6-12)20(17,18)15-9-3-4-13(10-15)19-2/h5-8,13H,3-4,9-10H2,1-2H3/t13-/m1/s1
InChIKeyZVUUQDMSRZAQBY-CYBMUJFWSA-N
XLogP2.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 42113808
1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine
CID 91813604
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 6969777
1-[4-(3,4-dimethylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 63620566
1-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 63222011
1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
CID 90608668
1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 79036967
3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 8022587
3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate
CID 8022586
1-[4-(3-phenylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 51055236

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone (CID 124856123) is 1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone is CS[C@@H]1CCCN(S(=O)(=O)c2ccc(C(C)=O)cc2)C1.
What is the InChIKey of 1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is ZVUUQDMSRZAQBY-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-11(16)12-5-7-14(8-6-12)20(17,18)15-9-3-4-13(10-15)19-2/h5-8,13H,3-4,9-10H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone?
1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 313.44 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 124856123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).