ethane;(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

C43H48F2N6O6S4 — CID 145404831

IUPACethane;(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
SMILESCC.CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1.CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1C
InChIInChI=1S/C21H22FN3O3S2.C20H20FN3O3S2.C2H6/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;1-2/h4-9,12,14H,3,10-11,13H2,1-2H3;3-8,13H,2,9-12H2,1H3;1-2H3
InChIKeyMVGPJUWDOIGMRT-UHFFFAOYSA-N
MW911.16 g/mol
LogP7.80
Rot. Bonds8

About ethane;(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

ethane;(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 145404831) has the molecular formula C43H48F2N6O6S4 and a molecular weight of 911.16 g/mol. Its IUPAC name is ethane;(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 Nameethane;(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 CID145404831
Molecular FormulaC43H48F2N6O6S4
Molecular Weight911.16 g/mol
Exact Mass910.25
IUPAC Nameethane;(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
SMILESCC.CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1.CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1C
InChIInChI=1S/C21H22FN3O3S2.C20H20FN3O3S2.C2H6/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;1-2/h4-9,12,14H,3,10-11,13H2,1-2H3;3-8,13H,2,9-12H2,1H3;1-2H3
InChIKeyMVGPJUWDOIGMRT-UHFFFAOYSA-N
XLogP7.80
TPSA141.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.16
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze ethane;(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 ethane;(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 ethane;(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 145404831) is ethane;(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 ethane;(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 ethane;(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 CC.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 ethane;(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 MVGPJUWDOIGMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2.C20H20FN3O3S2.C2H6/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;1-2/h4-9,12,14H,3,10-11,13H2,1-2H3;3-8,13H,2,9-12H2,1H3;1-2H3.
What are the key properties of ethane;(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?
ethane;(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 911.16 g/mol, XLogP of 7.80, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(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 145404831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).