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

C12H19F6N3O6S — CID 21197669

IUPAC1-(azetidin-3-yl)-4-methylsulfonylpiperazine;bis(2,2,2-trifluoroacetic acid)
SMILESCS(=O)(=O)N1CCN(C2CNC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C8H17N3O2S.2C2HF3O2/c1-14(12,13)11-4-2-10(3-5-11)8-6-9-7-8;2*3-2(4,5)1(6)7/h8-9H,2-7H2,1H3;2*(H,6,7)
InChIKeyJASVPCRVKVLKCT-UHFFFAOYSA-N
MW447.35 g/mol
LogP-0.20
Rot. Bonds2

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

1-(azetidin-3-yl)-4-methylsulfonylpiperazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 21197669) has the molecular formula C12H19F6N3O6S and a molecular weight of 447.35 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-4-methylsulfonylpiperazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(azetidin-3-yl)-4-methylsulfonylpiperazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID21197669
Molecular FormulaC12H19F6N3O6S
Molecular Weight447.35 g/mol
Exact Mass447.09
IUPAC Name1-(azetidin-3-yl)-4-methylsulfonylpiperazine;bis(2,2,2-trifluoroacetic acid)
SMILESCS(=O)(=O)N1CCN(C2CNC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C8H17N3O2S.2C2HF3O2/c1-14(12,13)11-4-2-10(3-5-11)8-6-9-7-8;2*3-2(4,5)1(6)7/h8-9H,2-7H2,1H3;2*(H,6,7)
InChIKeyJASVPCRVKVLKCT-UHFFFAOYSA-N
XLogP-0.20
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-4-methylsulfonylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(azetidin-3-yl)-4-methylsulfonylpiperazine;bis(2,2,2-trifluoroacetic acid) (CID 21197669) is 1-(azetidin-3-yl)-4-methylsulfonylpiperazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(azetidin-3-yl)-4-methylsulfonylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(azetidin-3-yl)-4-methylsulfonylpiperazine;bis(2,2,2-trifluoroacetic acid) is CS(=O)(=O)N1CCN(C2CNC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(azetidin-3-yl)-4-methylsulfonylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JASVPCRVKVLKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2S.2C2HF3O2/c1-14(12,13)11-4-2-10(3-5-11)8-6-9-7-8;2*3-2(4,5)1(6)7/h8-9H,2-7H2,1H3;2*(H,6,7).
What are the key properties of 1-(azetidin-3-yl)-4-methylsulfonylpiperazine;bis(2,2,2-trifluoroacetic acid)?
1-(azetidin-3-yl)-4-methylsulfonylpiperazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 447.35 g/mol, XLogP of -0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-4-methylsulfonylpiperazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 21197669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).