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

C8H14F3N3O4S — CID 163275631

IUPAC[3-[3-(sulfamoylamino)propyl]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESNS(=O)(=O)NCCCC1CN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C8H14F3N3O4S/c9-8(10,11)7(15)18-14-4-6(5-14)2-1-3-13-19(12,16)17/h6,13H,1-5H2,(H2,12,16,17)
InChIKeyVOQNAZFLUIRQNQ-UHFFFAOYSA-N
MW305.28 g/mol
LogP-0.49
Rot. Bonds6

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

[3-[3-(sulfamoylamino)propyl]azetidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 163275631) has the molecular formula C8H14F3N3O4S and a molecular weight of 305.28 g/mol. Its IUPAC name is [3-[3-(sulfamoylamino)propyl]azetidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[3-(sulfamoylamino)propyl]azetidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID163275631
Molecular FormulaC8H14F3N3O4S
Molecular Weight305.28 g/mol
Exact Mass305.07
IUPAC Name[3-[3-(sulfamoylamino)propyl]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESNS(=O)(=O)NCCCC1CN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C8H14F3N3O4S/c9-8(10,11)7(15)18-14-4-6(5-14)2-1-3-13-19(12,16)17/h6,13H,1-5H2,(H2,12,16,17)
InChIKeyVOQNAZFLUIRQNQ-UHFFFAOYSA-N
XLogP-0.49
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(sulfamoylamino)propyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[3-(sulfamoylamino)propyl]azetidin-1-yl] 2,2,2-trifluoroacetate (CID 163275631) is [3-[3-(sulfamoylamino)propyl]azetidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[3-(sulfamoylamino)propyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[3-(sulfamoylamino)propyl]azetidin-1-yl] 2,2,2-trifluoroacetate is NS(=O)(=O)NCCCC1CN(OC(=O)C(F)(F)F)C1.
What is the InChIKey of [3-[3-(sulfamoylamino)propyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is VOQNAZFLUIRQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3O4S/c9-8(10,11)7(15)18-14-4-6(5-14)2-1-3-13-19(12,16)17/h6,13H,1-5H2,(H2,12,16,17).
What are the key properties of [3-[3-(sulfamoylamino)propyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
[3-[3-(sulfamoylamino)propyl]azetidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 305.28 g/mol, XLogP of -0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(sulfamoylamino)propyl]azetidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 163275631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).