[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone

C18H20N2O3S — CID 120746465

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C18H20N2O3S/c1-24(22,23)15-9-5-8-14(10-15)18(21)20-11-16(17(19)12-20)13-6-3-2-4-7-13/h2-10,16-17H,11-12,19H2,1H3/t16-,17+/m0/s1
InChIKeyAZMAYDGJQHSQIJ-DLBZAZTESA-N
MW344.44 g/mol
LogP1.66
Rot. Bonds3

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 120746465) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID120746465
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C18H20N2O3S/c1-24(22,23)15-9-5-8-14(10-15)18(21)20-11-16(17(19)12-20)13-6-3-2-4-7-13/h2-10,16-17H,11-12,19H2,1H3/t16-,17+/m0/s1
InChIKeyAZMAYDGJQHSQIJ-DLBZAZTESA-N
XLogP1.66
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 120748729
(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone
CID 63753281
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 120744386
5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 120749760
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone
CID 120747550
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)-N-methylbenzamide
CID 120748342
[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone
CID 72855149
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride
CID 120748899
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 120749323

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone (CID 120746465) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone is CS(=O)(=O)c1cccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is AZMAYDGJQHSQIJ-DLBZAZTESA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-24(22,23)15-9-5-8-14(10-15)18(21)20-11-16(17(19)12-20)13-6-3-2-4-7-13/h2-10,16-17H,11-12,19H2,1H3/t16-,17+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 344.44 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 120746465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).