1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone

C13H17BrN2O3S — CID 119411771

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone
SMILESN[C@@H]1CCN(C(=O)CS(=O)(=O)Cc2cccc(Br)c2)C1
InChIInChI=1S/C13H17BrN2O3S/c14-11-3-1-2-10(6-11)8-20(18,19)9-13(17)16-5-4-12(15)7-16/h1-3,6,12H,4-5,7-9,15H2/t12-/m1/s1
InChIKeyNGAXSLWJZUZTMO-GFCCVEGCSA-N
MW361.26 g/mol
LogP0.92
Rot. Bonds4

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone

1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone (PubChem CID 119411771) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone
PubChem CID119411771
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone
SMILESN[C@@H]1CCN(C(=O)CS(=O)(=O)Cc2cccc(Br)c2)C1
InChIInChI=1S/C13H17BrN2O3S/c14-11-3-1-2-10(6-11)8-20(18,19)9-13(17)16-5-4-12(15)7-16/h1-3,6,12H,4-5,7-9,15H2/t12-/m1/s1
InChIKeyNGAXSLWJZUZTMO-GFCCVEGCSA-N
XLogP0.92
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride
CID 119485646
1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone
CID 119380958
2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124589919
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone
CID 60573410
2-[(3-bromophenyl)methylsulfonyl]acetic acid
CID 24709843
2-[(3-bromophenyl)methylsulfonyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone
CID 120572042
3-amino-N-(3-bromophenyl)pyrrolidine-1-carboxamide
CID 164946130
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride
CID 119411406
1-(3-aminopyrrolidin-1-yl)-2-(3-chlorophenyl)ethanone
CID 62504630
N-(2-aminoethyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide
CID 119384113
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride
CID 119410199
3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile
CID 94804319

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone (CID 119411771) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone is N[C@@H]1CCN(C(=O)CS(=O)(=O)Cc2cccc(Br)c2)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone?
The InChIKey is NGAXSLWJZUZTMO-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c14-11-3-1-2-10(6-11)8-20(18,19)9-13(17)16-5-4-12(15)7-16/h1-3,6,12H,4-5,7-9,15H2/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone has a molecular weight of 361.26 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone is sourced from PubChem (CID 119411771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).