N-ethyl-1-[(2R,3S)-2-methylazetidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

C9H17F3N2O4S — CID 175950885

IUPACN-ethyl-1-[(2R,3S)-2-methylazetidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCNS(=O)(=O)C[C@H]1CN[C@@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C7H16N2O2S.C2HF3O2/c1-3-9-12(10,11)5-7-4-8-6(7)2;3-2(4,5)1(6)7/h6-9H,3-5H2,1-2H3;(H,6,7)/t6-,7-;/m1./s1
InChIKeyVTRUONKXRUQCIS-ZJLYAJKPSA-N
MW306.31 g/mol
LogP0.17
Rot. Bonds4

About N-ethyl-1-[(2R,3S)-2-methylazetidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-ethyl-1-[(2R,3S)-2-methylazetidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 175950885) has the molecular formula C9H17F3N2O4S and a molecular weight of 306.31 g/mol. Its IUPAC name is N-ethyl-1-[(2R,3S)-2-methylazetidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-ethyl-1-[(2R,3S)-2-methylazetidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID175950885
Molecular FormulaC9H17F3N2O4S
Molecular Weight306.31 g/mol
Exact Mass306.09
IUPAC NameN-ethyl-1-[(2R,3S)-2-methylazetidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCNS(=O)(=O)C[C@H]1CN[C@@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C7H16N2O2S.C2HF3O2/c1-3-9-12(10,11)5-7-4-8-6(7)2;3-2(4,5)1(6)7/h6-9H,3-5H2,1-2H3;(H,6,7)/t6-,7-;/m1./s1
InChIKeyVTRUONKXRUQCIS-ZJLYAJKPSA-N
XLogP0.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-1-[(2R,3S)-2-methylazetidin-3-yl]methanesulfonamide
CID 175950904
(2R,3R)-2-methyl-3-(methylsulfonylmethyl)azetidine
CID 155290058
2,2,2-trifluoro-N-[(2S)-2-methylazetidin-3-yl]acetamide
CID 162581118
2-ethyl-2-[(6-methylpiperidin-3-yl)carbamoyl]butanoic acid;2,2,2-trifluoroacetic acid
CID 136575822
methyl 2-(2-methylazetidin-3-yl)acetate
CID 171808682
3-[1-(sulfamoylamino)propan-2-yl]azetidine;2,2,2-trifluoroacetic acid
CID 175727572
(2R)-1-ethyl-2-methylpiperazine;2,2,2-trifluoroacetic acid
CID 146455396
2-methyl-1-propylpiperazine;2,2,2-trifluoroacetic acid
CID 174972322
methyl hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 158638631
ethylazanide;2,2,2-trifluoroacetic acid
CID 158033320
ethanol;2,2,2-trifluoroacetic acid;hydrate
CID 18377865
bis(N-[1-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide);dihydrochloride
CID 160696319

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[(2R,3S)-2-methylazetidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-ethyl-1-[(2R,3S)-2-methylazetidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 175950885) is N-ethyl-1-[(2R,3S)-2-methylazetidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-ethyl-1-[(2R,3S)-2-methylazetidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-ethyl-1-[(2R,3S)-2-methylazetidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is CCNS(=O)(=O)C[C@H]1CN[C@@H]1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-1-[(2R,3S)-2-methylazetidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is VTRUONKXRUQCIS-ZJLYAJKPSA-N. The full InChI is InChI=1S/C7H16N2O2S.C2HF3O2/c1-3-9-12(10,11)5-7-4-8-6(7)2;3-2(4,5)1(6)7/h6-9H,3-5H2,1-2H3;(H,6,7)/t6-,7-;/m1./s1.
What are the key properties of N-ethyl-1-[(2R,3S)-2-methylazetidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-ethyl-1-[(2R,3S)-2-methylazetidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 306.31 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[(2R,3S)-2-methylazetidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175950885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).