[3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

C13H18ClF3N2O2S2 — CID 120777409

IUPAC[3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(S(=O)(=O)c2ccc(SC(F)(F)F)cc2)C1.Cl
InChIInChI=1S/C13H17F3N2O2S2.ClH/c1-12(8-17)6-7-18(9-12)22(19,20)11-4-2-10(3-5-11)21-13(14,15)16;/h2-5H,6-9,17H2,1H3;1H
InChIKeyMAOHMQCQVASUKC-UHFFFAOYSA-N
MW390.88 g/mol
LogP3.08
Rot. Bonds4

About [3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

[3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120777409) has the molecular formula C13H18ClF3N2O2S2 and a molecular weight of 390.88 g/mol. Its IUPAC name is [3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120777409
Molecular FormulaC13H18ClF3N2O2S2
Molecular Weight390.88 g/mol
Exact Mass390.05
IUPAC Name[3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(S(=O)(=O)c2ccc(SC(F)(F)F)cc2)C1.Cl
InChIInChI=1S/C13H17F3N2O2S2.ClH/c1-12(8-17)6-7-18(9-12)22(19,20)11-4-2-10(3-5-11)21-13(14,15)16;/h2-5H,6-9,17H2,1H3;1H
InChIKeyMAOHMQCQVASUKC-UHFFFAOYSA-N
XLogP3.08
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120777409) is [3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is CC1(CN)CCN(S(=O)(=O)c2ccc(SC(F)(F)F)cc2)C1.Cl.
What is the InChIKey of [3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is MAOHMQCQVASUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S2.ClH/c1-12(8-17)6-7-18(9-12)22(19,20)11-4-2-10(3-5-11)21-13(14,15)16;/h2-5H,6-9,17H2,1H3;1H.
What are the key properties of [3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
[3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 390.88 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120777409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).