1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone

C13H17NO4S — CID 79028773

IUPAC1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H]2CO)c1
InChIInChI=1S/C13H17NO4S/c1-10(16)11-4-2-6-13(8-11)19(17,18)14-7-3-5-12(14)9-15/h2,4,6,8,12,15H,3,5,7,9H2,1H3/t12-/m1/s1
InChIKeyNKZLZQNXEJKEKR-GFCCVEGCSA-N
MW283.35 g/mol
LogP1.03
Rot. Bonds4

About 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone

1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 79028773) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
PubChem CID79028773
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H]2CO)c1
InChIInChI=1S/C13H17NO4S/c1-10(16)11-4-2-6-13(8-11)19(17,18)14-7-3-5-12(14)9-15/h2,4,6,8,12,15H,3,5,7,9H2,1H3/t12-/m1/s1
InChIKeyNKZLZQNXEJKEKR-GFCCVEGCSA-N
XLogP1.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 66260795
1-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 75400479
1-[3-(2-propylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 83045893
[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3809437
1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546629
[3-(2-ethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone
CID 47952525
[1-[3-[1-(methylamino)ethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 61409691
1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546295
[1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 175606970
1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 117028425
1-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)phenyl]ethanone
CID 61357221
3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid
CID 110607825

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone (CID 79028773) is 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H]2CO)c1.
What is the InChIKey of 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is NKZLZQNXEJKEKR-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10(16)11-4-2-6-13(8-11)19(17,18)14-7-3-5-12(14)9-15/h2,4,6,8,12,15H,3,5,7,9H2,1H3/t12-/m1/s1.
What are the key properties of 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone?
1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 283.35 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 79028773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).