1-(azetidin-3-yl)-4-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid

C10H18F3N3O4S — CID 22061359

IUPAC1-(azetidin-3-yl)-4-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCN(C2CNC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H17N3O2S.C2HF3O2/c1-14(12,13)11-4-2-10(3-5-11)8-6-9-7-8;3-2(4,5)1(6)7/h8-9H,2-7H2,1H3;(H,6,7)
InChIKeyULTQNUIFUHCWDC-UHFFFAOYSA-N
MW333.33 g/mol
LogP-0.83
Rot. Bonds2

About 1-(azetidin-3-yl)-4-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid

1-(azetidin-3-yl)-4-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid (PubChem CID 22061359) has the molecular formula C10H18F3N3O4S and a molecular weight of 333.33 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-4-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(azetidin-3-yl)-4-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid
PubChem CID22061359
Molecular FormulaC10H18F3N3O4S
Molecular Weight333.33 g/mol
Exact Mass333.10
IUPAC Name1-(azetidin-3-yl)-4-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCN(C2CNC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H17N3O2S.C2HF3O2/c1-14(12,13)11-4-2-10(3-5-11)8-6-9-7-8;3-2(4,5)1(6)7/h8-9H,2-7H2,1H3;(H,6,7)
InChIKeyULTQNUIFUHCWDC-UHFFFAOYSA-N
XLogP-0.83
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-4-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(azetidin-3-yl)-4-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid (CID 22061359) is 1-(azetidin-3-yl)-4-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(azetidin-3-yl)-4-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(azetidin-3-yl)-4-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCN(C2CNC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(azetidin-3-yl)-4-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid?
The InChIKey is ULTQNUIFUHCWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2S.C2HF3O2/c1-14(12,13)11-4-2-10(3-5-11)8-6-9-7-8;3-2(4,5)1(6)7/h8-9H,2-7H2,1H3;(H,6,7).
What are the key properties of 1-(azetidin-3-yl)-4-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid?
1-(azetidin-3-yl)-4-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid has a molecular weight of 333.33 g/mol, XLogP of -0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-4-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22061359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).