3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide

C20H25N3O3S — CID 120744386

IUPAC3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C20H25N3O3S/c1-22(2)27(25,26)18-10-6-9-16(11-18)20(24)23-13-17(12-21)19(14-23)15-7-4-3-5-8-15/h3-11,17,19H,12-14,21H2,1-2H3/t17-,19+/m1/s1
InChIKeyUZZDFDACFJVAAG-MJGOQNOKSA-N
MW387.51 g/mol
LogP1.75
Rot. Bonds5

About 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide

3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 120744386) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
PubChem CID120744386
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C20H25N3O3S/c1-22(2)27(25,26)18-10-6-9-16(11-18)20(24)23-13-17(12-21)19(14-23)15-7-4-3-5-8-15/h3-11,17,19H,12-14,21H2,1-2H3/t17-,19+/m1/s1
InChIKeyUZZDFDACFJVAAG-MJGOQNOKSA-N
XLogP1.75
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.75
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
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 120746465
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120743867
N-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]acetamide
CID 120744908
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide
CID 120766196
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride
CID 120766195
N,N-dimethyl-3-(2-phenylmorpholine-4-carbonyl)benzenesulfonamide
CID 110354508
N-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride
CID 120745328
1-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 120766000
3-(2-ethylmorpholine-4-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 43070657
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 120745349

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide (CID 120744386) is 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is UZZDFDACFJVAAG-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-22(2)27(25,26)18-10-6-9-16(11-18)20(24)23-13-17(12-21)19(14-23)15-7-4-3-5-8-15/h3-11,17,19H,12-14,21H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 387.51 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 120744386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).