[3-methyl-3-[2-(sulfamoylamino)ethyl]azetidin-1-yl] 2,2,2-trifluoroacetate

C8H14F3N3O4S — CID 163275116

IUPAC[3-methyl-3-[2-(sulfamoylamino)ethyl]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESCC1(CCNS(N)(=O)=O)CN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C8H14F3N3O4S/c1-7(2-3-13-19(12,16)17)4-14(5-7)18-6(15)8(9,10)11/h13H,2-5H2,1H3,(H2,12,16,17)
InChIKeyLQVZVDGMNQLVOI-UHFFFAOYSA-N
MW305.28 g/mol
LogP-0.49
Rot. Bonds5

About [3-methyl-3-[2-(sulfamoylamino)ethyl]azetidin-1-yl] 2,2,2-trifluoroacetate

[3-methyl-3-[2-(sulfamoylamino)ethyl]azetidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 163275116) has the molecular formula C8H14F3N3O4S and a molecular weight of 305.28 g/mol. Its IUPAC name is [3-methyl-3-[2-(sulfamoylamino)ethyl]azetidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-methyl-3-[2-(sulfamoylamino)ethyl]azetidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID163275116
Molecular FormulaC8H14F3N3O4S
Molecular Weight305.28 g/mol
Exact Mass305.07
IUPAC Name[3-methyl-3-[2-(sulfamoylamino)ethyl]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESCC1(CCNS(N)(=O)=O)CN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C8H14F3N3O4S/c1-7(2-3-13-19(12,16)17)4-14(5-7)18-6(15)8(9,10)11/h13H,2-5H2,1H3,(H2,12,16,17)
InChIKeyLQVZVDGMNQLVOI-UHFFFAOYSA-N
XLogP-0.49
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[2-(Sulfamoylamino)ethyl]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 163275532
[3-[3-(Sulfamoylamino)propyl]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 163275631
3-Methyl-3-[2-(sulfamoylamino)ethyl]azetidine;2,2,2-trifluoroacetic acid
CID 175947620

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-[2-(sulfamoylamino)ethyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-methyl-3-[2-(sulfamoylamino)ethyl]azetidin-1-yl] 2,2,2-trifluoroacetate (CID 163275116) is [3-methyl-3-[2-(sulfamoylamino)ethyl]azetidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-methyl-3-[2-(sulfamoylamino)ethyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-methyl-3-[2-(sulfamoylamino)ethyl]azetidin-1-yl] 2,2,2-trifluoroacetate is CC1(CCNS(N)(=O)=O)CN(OC(=O)C(F)(F)F)C1.
What is the InChIKey of [3-methyl-3-[2-(sulfamoylamino)ethyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is LQVZVDGMNQLVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3O4S/c1-7(2-3-13-19(12,16)17)4-14(5-7)18-6(15)8(9,10)11/h13H,2-5H2,1H3,(H2,12,16,17).
What are the key properties of [3-methyl-3-[2-(sulfamoylamino)ethyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
[3-methyl-3-[2-(sulfamoylamino)ethyl]azetidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 305.28 g/mol, XLogP of -0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-[2-(sulfamoylamino)ethyl]azetidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 163275116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).