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

C41H42F2N6O6S4 — CID 145404837

IUPAC(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1.CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1C
InChIInChI=1S/C21H22FN3O3S2.C20H20FN3O3S2/c1-3-30(27,28)19-7-5-4-6-16(19)20(26)25-11-10-24(13-14(25)2)21-23-17-9-8-15(22)12-18(17)29-21;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/h4-9,12,14H,3,10-11,13H2,1-2H3;3-8,13H,2,9-12H2,1H3
InChIKeyLUQAKFYVJHHJOO-UHFFFAOYSA-N
MW881.09 g/mol
LogP6.77
Rot. Bonds8

About (2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-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-methylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 145404837) has the molecular formula C41H42F2N6O6S4 and a molecular weight of 881.09 g/mol. Its IUPAC name is (2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-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-methylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID145404837
Molecular FormulaC41H42F2N6O6S4
Molecular Weight881.09 g/mol
Exact Mass880.20
IUPAC Name(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1.CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1C
InChIInChI=1S/C21H22FN3O3S2.C20H20FN3O3S2/c1-3-30(27,28)19-7-5-4-6-16(19)20(26)25-11-10-24(13-14(25)2)21-23-17-9-8-15(22)12-18(17)29-21;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/h4-9,12,14H,3,10-11,13H2,1-2H3;3-8,13H,2,9-12H2,1H3
InChIKeyLUQAKFYVJHHJOO-UHFFFAOYSA-N
XLogP6.77
TPSA141.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.09
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 145404837) is (2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1.CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1C.
What is the InChIKey of (2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is LUQAKFYVJHHJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2.C20H20FN3O3S2/c1-3-30(27,28)19-7-5-4-6-16(19)20(26)25-11-10-24(13-14(25)2)21-23-17-9-8-15(22)12-18(17)29-21;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/h4-9,12,14H,3,10-11,13H2,1-2H3;3-8,13H,2,9-12H2,1H3.
What are the key properties of (2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-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-methylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 881.09 g/mol, XLogP of 6.77, 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-methylpiperazin-1-yl]methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 145404837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).