[(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine

C12H16F2N2O2S — CID 124695565

IUPAC[(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine
SMILESCc1cc(F)c(S(=O)(=O)N2CCC[C@H]2CN)cc1F
InChIInChI=1S/C12H16F2N2O2S/c1-8-5-11(14)12(6-10(8)13)19(17,18)16-4-2-3-9(16)7-15/h5-6,9H,2-4,7,15H2,1H3/t9-/m0/s1
InChIKeyHTMJYCBTGPHFEK-VIFPVBQESA-N
MW290.33 g/mol
LogP1.39
Rot. Bonds3

About [(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine

[(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine (PubChem CID 124695565) has the molecular formula C12H16F2N2O2S and a molecular weight of 290.33 g/mol. Its IUPAC name is [(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine
PubChem CID124695565
Molecular FormulaC12H16F2N2O2S
Molecular Weight290.33 g/mol
Exact Mass290.09
IUPAC Name[(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine
SMILESCc1cc(F)c(S(=O)(=O)N2CCC[C@H]2CN)cc1F
InChIInChI=1S/C12H16F2N2O2S/c1-8-5-11(14)12(6-10(8)13)19(17,18)16-4-2-3-9(16)7-15/h5-6,9H,2-4,7,15H2,1H3/t9-/m0/s1
InChIKeyHTMJYCBTGPHFEK-VIFPVBQESA-N
XLogP1.39
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988783
[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969346
1-(2,4-difluoro-5-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine
CID 75425163
[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-2-yl]methanamine
CID 119969412
[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 119988722
[1-(2,4-difluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969239
[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-4-yl]methanamine
CID 119963938
[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-2-yl]methanamine
CID 119969291
[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115752536
[(2S)-1-(2-bromo-5-fluorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124701057
3-[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-amine
CID 63767384
[(2R)-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124688201

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine?
The IUPAC name of [(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine (CID 124695565) is [(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for [(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine?
The canonical SMILES for [(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine is Cc1cc(F)c(S(=O)(=O)N2CCC[C@H]2CN)cc1F.
What is the InChIKey of [(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine?
The InChIKey is HTMJYCBTGPHFEK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16F2N2O2S/c1-8-5-11(14)12(6-10(8)13)19(17,18)16-4-2-3-9(16)7-15/h5-6,9H,2-4,7,15H2,1H3/t9-/m0/s1.
What are the key properties of [(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine?
[(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine has a molecular weight of 290.33 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 124695565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).