[(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine

C18H21FN2O2S — CID 120766020

IUPAC[(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
SMILESCc1ccc(F)cc1S(=O)(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H21FN2O2S/c1-13-7-8-16(19)9-18(13)24(22,23)21-11-15(10-20)17(12-21)14-5-3-2-4-6-14/h2-9,15,17H,10-12,20H2,1H3/t15-,17+/m1/s1
InChIKeySSJYIRWCJMUDOZ-WBVHZDCISA-N
MW348.44 g/mol
LogP2.50
Rot. Bonds4

About [(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine

[(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine (PubChem CID 120766020) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is [(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
PubChem CID120766020
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name[(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
SMILESCc1ccc(F)cc1S(=O)(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H21FN2O2S/c1-13-7-8-16(19)9-18(13)24(22,23)21-11-15(10-20)17(12-21)14-5-3-2-4-6-14/h2-9,15,17H,10-12,20H2,1H3/t15-,17+/m1/s1
InChIKeySSJYIRWCJMUDOZ-WBVHZDCISA-N
XLogP2.50
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765783
[(3R,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765692
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
[(3R,4R)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120894326
[(3R,4R)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120894325
[(3R,4R)-1-(2,3-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120766238
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
(3S,4R)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410588
[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765835
[(3R,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765982
(3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767093
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 120765702

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine (CID 120766020) is [(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine is Cc1ccc(F)cc1S(=O)(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of [(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine?
The InChIKey is SSJYIRWCJMUDOZ-WBVHZDCISA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-13-7-8-16(19)9-18(13)24(22,23)21-11-15(10-20)17(12-21)14-5-3-2-4-6-14/h2-9,15,17H,10-12,20H2,1H3/t15-,17+/m1/s1.
What are the key properties of [(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine?
[(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine has a molecular weight of 348.44 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120766020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).