1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone

C12H16N2O3S — CID 62067980

IUPAC1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(N)C2)c1
InChIInChI=1S/C12H16N2O3S/c1-9(15)10-3-2-4-12(7-10)18(16,17)14-6-5-11(13)8-14/h2-4,7,11H,5-6,8,13H2,1H3
InChIKeyGFDUVEJFMKRQQV-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.61
Rot. Bonds3

About 1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone

1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 62067980) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone
PubChem CID62067980
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(N)C2)c1
InChIInChI=1S/C12H16N2O3S/c1-9(15)10-3-2-4-12(7-10)18(16,17)14-6-5-11(13)8-14/h2-4,7,11H,5-6,8,13H2,1H3
InChIKeyGFDUVEJFMKRQQV-UHFFFAOYSA-N
XLogP0.61
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-3-aminopyrrolidin-1-yl]sulfonylbenzamide
CID 119962387
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzamide
CID 75431046
1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 97354833
1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 103896772
1-(3-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516
1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 121178845
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 94340343
1-[3-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 90589462
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964
1-[3-(3-aminopiperidin-1-yl)sulfonylphenyl]propan-1-one;hydrochloride
CID 119959947
(3S)-1-(3-chlorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993468
1-(3-chlorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971605

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone (CID 62067980) is 1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCC(N)C2)c1.
What is the InChIKey of 1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is GFDUVEJFMKRQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-9(15)10-3-2-4-12(7-10)18(16,17)14-6-5-11(13)8-14/h2-4,7,11H,5-6,8,13H2,1H3.
What are the key properties of 1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone?
1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 268.34 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 62067980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).