[2-(azetidin-3-yl)ethylamino]methanesulfonamide;2,2,2-trifluoroacetic acid

C8H16F3N3O4S — CID 175727744

IUPAC[2-(azetidin-3-yl)ethylamino]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESNS(=O)(=O)CNCCC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H15N3O2S.C2HF3O2/c7-12(10,11)5-8-2-1-6-3-9-4-6;3-2(4,5)1(6)7/h6,8-9H,1-5H2,(H2,7,10,11);(H,6,7)
InChIKeyMDOHRIBOTFFUTO-UHFFFAOYSA-N
MW307.29 g/mol
LogP-0.94
Rot. Bonds5

About [2-(azetidin-3-yl)ethylamino]methanesulfonamide;2,2,2-trifluoroacetic acid

[2-(azetidin-3-yl)ethylamino]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 175727744) has the molecular formula C8H16F3N3O4S and a molecular weight of 307.29 g/mol. Its IUPAC name is [2-(azetidin-3-yl)ethylamino]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-(azetidin-3-yl)ethylamino]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID175727744
Molecular FormulaC8H16F3N3O4S
Molecular Weight307.29 g/mol
Exact Mass307.08
IUPAC Name[2-(azetidin-3-yl)ethylamino]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESNS(=O)(=O)CNCCC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H15N3O2S.C2HF3O2/c7-12(10,11)5-8-2-1-6-3-9-4-6;3-2(4,5)1(6)7/h6,8-9H,1-5H2,(H2,7,10,11);(H,6,7)
InChIKeyMDOHRIBOTFFUTO-UHFFFAOYSA-N
XLogP-0.94
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(Sulfamoylmethylamino)ethyl]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 163275614
3-[1-(Sulfamoylamino)propan-2-yl]azetidine;2,2,2-trifluoroacetic acid
CID 175727572
3-[2-[Methyl(sulfamoyl)amino]ethyl]azetidine;2,2,2-trifluoroacetic acid
CID 175727592
3-[2-(Sulfamoylamino)ethyl]azetidine;2,2,2-trifluoroacetic acid
CID 175727596
3-(Azetidin-3-yl)propane-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 175727654
N-[2-(azetidin-3-yl)ethyl]-1,1,1-trifluoromethanesulfonamide;2,2,2-trifluoroacetic acid
CID 175727663
1-Methyl-3-[2-(sulfamoylamino)ethyl]azetidine;2,2,2-trifluoroacetic acid
CID 175727790
3-[3-(Sulfamoylamino)propyl]azetidine;2,2,2-trifluoroacetic acid
CID 175947604
3-[2-[Propan-2-yl(sulfamoyl)amino]ethyl]azetidine;2,2,2-trifluoroacetic acid
CID 175947646
2-(Azetidin-3-yl)ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 175947656
N-ethyl-1-[(2R,3S)-2-methylazetidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 175950885
N-methyl-1-[(2R,3S)-2-methylazetidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 175950899

Frequently Asked Questions

What is the IUPAC name of [2-(azetidin-3-yl)ethylamino]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-(azetidin-3-yl)ethylamino]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 175727744) is [2-(azetidin-3-yl)ethylamino]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-(azetidin-3-yl)ethylamino]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-(azetidin-3-yl)ethylamino]methanesulfonamide;2,2,2-trifluoroacetic acid is NS(=O)(=O)CNCCC1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of [2-(azetidin-3-yl)ethylamino]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is MDOHRIBOTFFUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3O2S.C2HF3O2/c7-12(10,11)5-8-2-1-6-3-9-4-6;3-2(4,5)1(6)7/h6,8-9H,1-5H2,(H2,7,10,11);(H,6,7).
What are the key properties of [2-(azetidin-3-yl)ethylamino]methanesulfonamide;2,2,2-trifluoroacetic acid?
[2-(azetidin-3-yl)ethylamino]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 307.29 g/mol, XLogP of -0.94, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azetidin-3-yl)ethylamino]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175727744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).