N-methyl-1-[(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine

C13H17F3N2O3S — CID 124686558

IUPACN-methyl-1-[(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine
SMILESCNC[C@@H]1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C13H17F3N2O3S/c1-17-8-10-5-6-18(9-10)22(19,20)12-4-2-3-11(7-12)21-13(14,15)16/h2-4,7,10,17H,5-6,8-9H2,1H3/t10-/m0/s1
InChIKeyVHOVMKQQVYUAHT-JTQLQIEISA-N
MW338.35 g/mol
LogP1.82
Rot. Bonds5

About N-methyl-1-[(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine

N-methyl-1-[(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine (PubChem CID 124686558) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is N-methyl-1-[(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine
PubChem CID124686558
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC NameN-methyl-1-[(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine
SMILESCNC[C@@H]1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C13H17F3N2O3S/c1-17-8-10-5-6-18(9-10)22(19,20)12-4-2-3-11(7-12)21-13(14,15)16/h2-4,7,10,17H,5-6,8-9H2,1H3/t10-/m0/s1
InChIKeyVHOVMKQQVYUAHT-JTQLQIEISA-N
XLogP1.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopropylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119987824
N-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119977852
1-[1-[3-(methoxymethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977844
(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ol
CID 107225119
(3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 104976476
1-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]ethanamine
CID 119975025
3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride
CID 119982212
1-[1-(3-ethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961401
N-methyl-1-[1-[4-(3-methylphenoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119977458
1-[1-(3-iodophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961461
1-[1-(3-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961100
N-methyl-1-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanamine
CID 120709622

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine?
The IUPAC name of N-methyl-1-[(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine (CID 124686558) is N-methyl-1-[(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine is CNC[C@@H]1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)C1.
What is the InChIKey of N-methyl-1-[(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine?
The InChIKey is VHOVMKQQVYUAHT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c1-17-8-10-5-6-18(9-10)22(19,20)12-4-2-3-11(7-12)21-13(14,15)16/h2-4,7,10,17H,5-6,8-9H2,1H3/t10-/m0/s1.
What are the key properties of N-methyl-1-[(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine?
N-methyl-1-[(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine has a molecular weight of 338.35 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 124686558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).