[(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine

C12H14ClF3N2O2S — CID 124591893

IUPAC[(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine
SMILESNC[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H14ClF3N2O2S/c13-11-4-3-9(6-10(11)12(14,15)16)21(19,20)18-5-1-2-8(18)7-17/h3-4,6,8H,1-2,5,7,17H2/t8-/m0/s1
InChIKeyONJDCGQKCXOVAD-QMMMGPOBSA-N
MW342.77 g/mol
LogP2.47
Rot. Bonds3

About [(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine

[(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine (PubChem CID 124591893) has the molecular formula C12H14ClF3N2O2S and a molecular weight of 342.77 g/mol. Its IUPAC name is [(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine
PubChem CID124591893
Molecular FormulaC12H14ClF3N2O2S
Molecular Weight342.77 g/mol
Exact Mass342.04
IUPAC Name[(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine
SMILESNC[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H14ClF3N2O2S/c13-11-4-3-9(6-10(11)12(14,15)16)21(19,20)18-5-1-2-8(18)7-17/h3-4,6,8H,1-2,5,7,17H2/t8-/m0/s1
InChIKeyONJDCGQKCXOVAD-QMMMGPOBSA-N
XLogP2.47
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.77
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119963752
[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988761
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2960770
4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 119969568
1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965265
[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115752536
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971920
[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124573759
[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine
CID 63766584
N-methyl-1-[1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119990906
[(2R)-1-(5-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124702661
[1-[3-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methanamine
CID 120707945

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine?
The IUPAC name of [(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine (CID 124591893) is [(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for [(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine?
The canonical SMILES for [(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine is NC[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine?
The InChIKey is ONJDCGQKCXOVAD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2S/c13-11-4-3-9(6-10(11)12(14,15)16)21(19,20)18-5-1-2-8(18)7-17/h3-4,6,8H,1-2,5,7,17H2/t8-/m0/s1.
What are the key properties of [(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine?
[(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine has a molecular weight of 342.77 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 124591893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).