ethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate

C21H21F2N3O4S2 — CID 156776619

IUPACethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(N3CCC(NS(=O)(=O)c4c(F)cccc4F)CC3)sc2c1
InChIInChI=1S/C21H21F2N3O4S2/c1-2-30-20(27)13-6-7-17-18(12-13)31-21(24-17)26-10-8-14(9-11-26)25-32(28,29)19-15(22)4-3-5-16(19)23/h3-7,12,14,25H,2,8-11H2,1H3
InChIKeyJZWZKGUSUCGMEL-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.70
Rot. Bonds6

About ethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate

ethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 156776619) has the molecular formula C21H21F2N3O4S2 and a molecular weight of 481.55 g/mol. Its IUPAC name is ethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
PubChem CID156776619
Molecular FormulaC21H21F2N3O4S2
Molecular Weight481.55 g/mol
Exact Mass481.09
IUPAC Nameethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(N3CCC(NS(=O)(=O)c4c(F)cccc4F)CC3)sc2c1
InChIInChI=1S/C21H21F2N3O4S2/c1-2-30-20(27)13-6-7-17-18(12-13)31-21(24-17)26-10-8-14(9-11-26)25-32(28,29)19-15(22)4-3-5-16(19)23/h3-7,12,14,25H,2,8-11H2,1H3
InChIKeyJZWZKGUSUCGMEL-UHFFFAOYSA-N
XLogP3.70
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[4-[(2,6-difluorobenzoyl)amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 165390342
ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 59625687
ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 74927118
ethyl 2-[4-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 57389847
(2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 153407327
(2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 153407312
ethyl 2-[4-[[2-(trifluoromethyl)benzoyl]amino]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 165390330
ethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate
CID 164875141
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 86612184
4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 108782581
methyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
CID 90609797
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609600

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate (CID 156776619) is ethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(N3CCC(NS(=O)(=O)c4c(F)cccc4F)CC3)sc2c1.
What is the InChIKey of ethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate?
The InChIKey is JZWZKGUSUCGMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4S2/c1-2-30-20(27)13-6-7-17-18(12-13)31-21(24-17)26-10-8-14(9-11-26)25-32(28,29)19-15(22)4-3-5-16(19)23/h3-7,12,14,25H,2,8-11H2,1H3.
What are the key properties of ethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 156776619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).