1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride

C13H17Cl2F3N2O2S — CID 119990928

IUPAC1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)c1c(Cl)cccc1C(F)(F)F.Cl
InChIInChI=1S/C13H16ClF3N2O2S.ClH/c1-18-8-9-4-3-7-19(9)22(20,21)12-10(13(15,16)17)5-2-6-11(12)14;/h2,5-6,9,18H,3-4,7-8H2,1H3;1H
InChIKeyDHUYBEGPIMCFIW-UHFFFAOYSA-N
MW393.26 g/mol
LogP3.15
Rot. Bonds4

About 1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride

1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride (PubChem CID 119990928) has the molecular formula C13H17Cl2F3N2O2S and a molecular weight of 393.26 g/mol. Its IUPAC name is 1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
PubChem CID119990928
Molecular FormulaC13H17Cl2F3N2O2S
Molecular Weight393.26 g/mol
Exact Mass392.03
IUPAC Name1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)c1c(Cl)cccc1C(F)(F)F.Cl
InChIInChI=1S/C13H16ClF3N2O2S.ClH/c1-18-8-9-4-3-7-19(9)22(20,21)12-10(13(15,16)17)5-2-6-11(12)14;/h2,5-6,9,18H,3-4,7-8H2,1H3;1H
InChIKeyDHUYBEGPIMCFIW-UHFFFAOYSA-N
XLogP3.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574941
N-methyl-1-[1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119990906
N-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119990859
N-methyl-1-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115316522
1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 71874703
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 113285287
N-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119991169
N-methyl-1-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63249919
[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119963733
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990950
1-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316543
N-methyl-1-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119991254

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride (CID 119990928) is 1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride is CNCC1CCCN1S(=O)(=O)c1c(Cl)cccc1C(F)(F)F.Cl.
What is the InChIKey of 1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is DHUYBEGPIMCFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O2S.ClH/c1-18-8-9-4-3-7-19(9)22(20,21)12-10(13(15,16)17)5-2-6-11(12)14;/h2,5-6,9,18H,3-4,7-8H2,1H3;1H.
What are the key properties of 1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 393.26 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 119990928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).