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

C46H50F2N6O6S4 — CID 145404847

IUPAC(2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;(2-cyclohexylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCCCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1.O=C(c1ccccc1S(=O)(=O)C1CCCCC1)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C24H26FN3O3S2.C22H24FN3O3S2/c25-17-10-11-20-21(16-17)32-24(26-20)28-14-12-27(13-15-28)23(29)19-8-4-5-9-22(19)33(30,31)18-6-2-1-3-7-18;1-2-3-14-31(28,29)20-7-5-4-6-17(20)21(27)25-10-12-26(13-11-25)22-24-18-9-8-16(23)15-19(18)30-22/h4-5,8-11,16,18H,1-3,6-7,12-15H2;4-9,15H,2-3,10-14H2,1H3
InChIKeyORRCHLKHZSTTFG-UHFFFAOYSA-N
MW949.21 g/mol
LogP8.48
Rot. Bonds10

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

(2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;(2-cyclohexylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 145404847) has the molecular formula C46H50F2N6O6S4 and a molecular weight of 949.21 g/mol. Its IUPAC name is (2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;(2-cyclohexylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;(2-cyclohexylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID145404847
Molecular FormulaC46H50F2N6O6S4
Molecular Weight949.21 g/mol
Exact Mass948.26
IUPAC Name(2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;(2-cyclohexylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCCCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1.O=C(c1ccccc1S(=O)(=O)C1CCCCC1)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C24H26FN3O3S2.C22H24FN3O3S2/c25-17-10-11-20-21(16-17)32-24(26-20)28-14-12-27(13-15-28)23(29)19-8-4-5-9-22(19)33(30,31)18-6-2-1-3-7-18;1-2-3-14-31(28,29)20-7-5-4-6-17(20)21(27)25-10-12-26(13-11-25)22-24-18-9-8-16(23)15-19(18)30-22/h4-5,8-11,16,18H,1-3,6-7,12-15H2;4-9,15H,2-3,10-14H2,1H3
InChIKeyORRCHLKHZSTTFG-UHFFFAOYSA-N
XLogP8.48
TPSA141.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.21
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;(2-cyclohexylsulfonylphenyl)-[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-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;(2-cyclohexylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;(2-cyclohexylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 145404847) is (2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;(2-cyclohexylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;(2-cyclohexylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;(2-cyclohexylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCCCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1.O=C(c1ccccc1S(=O)(=O)C1CCCCC1)N1CCN(c2nc3ccc(F)cc3s2)CC1.
What is the InChIKey of (2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;(2-cyclohexylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is ORRCHLKHZSTTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3S2.C22H24FN3O3S2/c25-17-10-11-20-21(16-17)32-24(26-20)28-14-12-27(13-15-28)23(29)19-8-4-5-9-22(19)33(30,31)18-6-2-1-3-7-18;1-2-3-14-31(28,29)20-7-5-4-6-17(20)21(27)25-10-12-26(13-11-25)22-24-18-9-8-16(23)15-19(18)30-22/h4-5,8-11,16,18H,1-3,6-7,12-15H2;4-9,15H,2-3,10-14H2,1H3.
What are the key properties of (2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;(2-cyclohexylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;(2-cyclohexylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 949.21 g/mol, XLogP of 8.48, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;(2-cyclohexylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 145404847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).