(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C42H44F2N6O6S4 — CID 145404834

IUPAC(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1C(C)CN(c2nc3ccc(F)cc3s2)CC1C.CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C22H24FN3O3S2.C20H20FN3O3S2/c1-4-31(28,29)20-8-6-5-7-17(20)21(27)26-14(2)12-25(13-15(26)3)22-24-18-10-9-16(23)11-19(18)30-22;1-2-29(26,27)18-6-4-3-5-15(18)19(25)23-9-11-24(12-10-23)20-22-16-8-7-14(21)13-17(16)28-20/h5-11,14-15H,4,12-13H2,1-3H3;3-8,13H,2,9-12H2,1H3
InChIKeyVSRGVNIDGKODHL-UHFFFAOYSA-N
MW895.11 g/mol
LogP7.16
Rot. Bonds8

About (2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 145404834) has the molecular formula C42H44F2N6O6S4 and a molecular weight of 895.11 g/mol. Its IUPAC name is (2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID145404834
Molecular FormulaC42H44F2N6O6S4
Molecular Weight895.11 g/mol
Exact Mass894.22
IUPAC Name(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1C(C)CN(c2nc3ccc(F)cc3s2)CC1C.CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C22H24FN3O3S2.C20H20FN3O3S2/c1-4-31(28,29)20-8-6-5-7-17(20)21(27)26-14(2)12-25(13-15(26)3)22-24-18-10-9-16(23)11-19(18)30-22;1-2-29(26,27)18-6-4-3-5-15(18)19(25)23-9-11-24(12-10-23)20-22-16-8-7-14(21)13-17(16)28-20/h5-11,14-15H,4,12-13H2,1-3H3;3-8,13H,2,9-12H2,1H3
InChIKeyVSRGVNIDGKODHL-UHFFFAOYSA-N
XLogP7.16
TPSA141.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.11
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 145404834) is (2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCS(=O)(=O)c1ccccc1C(=O)N1C(C)CN(c2nc3ccc(F)cc3s2)CC1C.CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1.
What is the InChIKey of (2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is VSRGVNIDGKODHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S2.C20H20FN3O3S2/c1-4-31(28,29)20-8-6-5-7-17(20)21(27)26-14(2)12-25(13-15(26)3)22-24-18-10-9-16(23)11-19(18)30-22;1-2-29(26,27)18-6-4-3-5-15(18)19(25)23-9-11-24(12-10-23)20-22-16-8-7-14(21)13-17(16)28-20/h5-11,14-15H,4,12-13H2,1-3H3;3-8,13H,2,9-12H2,1H3.
What are the key properties of (2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 895.11 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 145404834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).