(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)-3-methylpiperazin-1-yl]methanone

C43H46F2N6O6S4 — CID 145404840

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)-3-methylpiperazin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1C(C)CN(c2nc3ccc(F)cc3s2)CC1C.CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)C(C)C1
InChIInChI=1S/C22H24FN3O3S2.C21H22FN3O3S2/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;1-3-30(27,28)19-7-5-4-6-16(19)20(26)24-10-11-25(14(2)13-24)21-23-17-9-8-15(22)12-18(17)29-21/h5-11,14-15H,4,12-13H2,1-3H3;4-9,12,14H,3,10-11,13H2,1-2H3
InChIKeyVBFQZKLBRWTWJV-UHFFFAOYSA-N
MW909.14 g/mol
LogP7.55
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)-3-methylpiperazin-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)-3-methylpiperazin-1-yl]methanone (PubChem CID 145404840) has the molecular formula C43H46F2N6O6S4 and a molecular weight of 909.14 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)-3-methylpiperazin-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)-3-methylpiperazin-1-yl]methanone
PubChem CID145404840
Molecular FormulaC43H46F2N6O6S4
Molecular Weight909.14 g/mol
Exact Mass908.23
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)-3-methylpiperazin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1C(C)CN(c2nc3ccc(F)cc3s2)CC1C.CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)C(C)C1
InChIInChI=1S/C22H24FN3O3S2.C21H22FN3O3S2/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;1-3-30(27,28)19-7-5-4-6-16(19)20(26)24-10-11-25(14(2)13-24)21-23-17-9-8-15(22)12-18(17)29-21/h5-11,14-15H,4,12-13H2,1-3H3;4-9,12,14H,3,10-11,13H2,1-2H3
InChIKeyVBFQZKLBRWTWJV-UHFFFAOYSA-N
XLogP7.55
TPSA141.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.14
LogP ≤ 57.55
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)-3-methylpiperazin-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)-3-methylpiperazin-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)-3-methylpiperazin-1-yl]methanone (CID 145404840) 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)-3-methylpiperazin-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)-3-methylpiperazin-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)-3-methylpiperazin-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)C(C)C1.
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)-3-methylpiperazin-1-yl]methanone?
The InChIKey is VBFQZKLBRWTWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S2.C21H22FN3O3S2/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;1-3-30(27,28)19-7-5-4-6-16(19)20(26)24-10-11-25(14(2)13-24)21-23-17-9-8-15(22)12-18(17)29-21/h5-11,14-15H,4,12-13H2,1-3H3;4-9,12,14H,3,10-11,13H2,1-2H3.
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)-3-methylpiperazin-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)-3-methylpiperazin-1-yl]methanone has a molecular weight of 909.14 g/mol, XLogP of 7.55, 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)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 145404840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).