1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone

C13H17NO5S2 — CID 97354833

IUPAC1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CC[C@H](S(C)(=O)=O)C2)c1
InChIInChI=1S/C13H17NO5S2/c1-10(15)11-4-3-5-12(8-11)21(18,19)14-7-6-13(9-14)20(2,16)17/h3-5,8,13H,6-7,9H2,1-2H3/t13-/m0/s1
InChIKeyYCJYBEVTTRGDHK-ZDUSSCGKSA-N
MW331.42 g/mol
LogP0.70
Rot. Bonds4

About 1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone

1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 97354833) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone
PubChem CID97354833
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CC[C@H](S(C)(=O)=O)C2)c1
InChIInChI=1S/C13H17NO5S2/c1-10(15)11-4-3-5-12(8-11)21(18,19)14-7-6-13(9-14)20(2,16)17/h3-5,8,13H,6-7,9H2,1-2H3/t13-/m0/s1
InChIKeyYCJYBEVTTRGDHK-ZDUSSCGKSA-N
XLogP0.70
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 62067980
1-[3-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 90589462
1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 103896772
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964
1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 121178845
1-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
CID 90608667
1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 103535085
1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 63620570
(3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 97354830
1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 71781202
1-(3-fluorophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585208
3-[(3R)-3-aminopyrrolidin-1-yl]sulfonylbenzamide
CID 119962387

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone (CID 97354833) is 1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CC[C@H](S(C)(=O)=O)C2)c1.
What is the InChIKey of 1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is YCJYBEVTTRGDHK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-10(15)11-4-3-5-12(8-11)21(18,19)14-7-6-13(9-14)20(2,16)17/h3-5,8,13H,6-7,9H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone?
1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 331.42 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 97354833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).