(2S)-2-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine

C19H20F3NO3S — CID 97000881

IUPAC(2S)-2-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
SMILESCOc1ccccc1C[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H20F3NO3S/c1-26-17-10-4-2-7-14(17)13-15-8-6-12-23(15)27(24,25)18-11-5-3-9-16(18)19(20,21)22/h2-5,7,9-11,15H,6,8,12-13H2,1H3/t15-/m0/s1
InChIKeyAJFQNHVYQHNSCQ-HNNXBMFYSA-N
MW399.43 g/mol
LogP4.11
Rot. Bonds5

About (2S)-2-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine

(2S)-2-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine (PubChem CID 97000881) has the molecular formula C19H20F3NO3S and a molecular weight of 399.43 g/mol. Its IUPAC name is (2S)-2-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
PubChem CID97000881
Molecular FormulaC19H20F3NO3S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name(2S)-2-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
SMILESCOc1ccccc1C[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H20F3NO3S/c1-26-17-10-4-2-7-14(17)13-15-8-6-12-23(15)27(24,25)18-11-5-3-9-16(18)19(20,21)22/h2-5,7,9-11,15H,6,8,12-13H2,1H3/t15-/m0/s1
InChIKeyAJFQNHVYQHNSCQ-HNNXBMFYSA-N
XLogP4.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methoxyphenyl)methyl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 136579692
[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine
CID 63766584
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate
CID 68644141
4-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylmorpholine
CID 71935520
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 2384446
[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 94840195
1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 3854693
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2384447
tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252
1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 60519923
1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one
CID 68644078
methyl 4-piperidin-2-ylbutanoate;methyl 4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butanoate;hydrochloride
CID 160841994

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The IUPAC name of (2S)-2-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine (CID 97000881) is (2S)-2-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine.
What is the SMILES notation for (2S)-2-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The canonical SMILES for (2S)-2-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine is COc1ccccc1C[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of (2S)-2-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The InChIKey is AJFQNHVYQHNSCQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20F3NO3S/c1-26-17-10-4-2-7-14(17)13-15-8-6-12-23(15)27(24,25)18-11-5-3-9-16(18)19(20,21)22/h2-5,7,9-11,15H,6,8,12-13H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
(2S)-2-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine has a molecular weight of 399.43 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine is sourced from PubChem (CID 97000881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).