ethyl 6-[[(3-ethylsulfonylquinolin-2-yl)amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate

C22H20F2N2O6S — CID 167460541

IUPACethyl 6-[[(3-ethylsulfonylquinolin-2-yl)amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)c1cc2c(cc1CNc1nc3ccccc3cc1S(=O)(=O)CC)OC(F)(F)O2
InChIInChI=1S/C22H20F2N2O6S/c1-3-30-21(27)15-11-18-17(31-22(23,24)32-18)9-14(15)12-25-20-19(33(28,29)4-2)10-13-7-5-6-8-16(13)26-20/h5-11H,3-4,12H2,1-2H3,(H,25,26)
InChIKeyWVAKMYBFMSTKRW-UHFFFAOYSA-N
MW478.47 g/mol
LogP4.14
Rot. Bonds7

About ethyl 6-[[(3-ethylsulfonylquinolin-2-yl)amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate

ethyl 6-[[(3-ethylsulfonylquinolin-2-yl)amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate (PubChem CID 167460541) has the molecular formula C22H20F2N2O6S and a molecular weight of 478.47 g/mol. Its IUPAC name is ethyl 6-[[(3-ethylsulfonylquinolin-2-yl)amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(3-ethylsulfonylquinolin-2-yl)amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate
PubChem CID167460541
Molecular FormulaC22H20F2N2O6S
Molecular Weight478.47 g/mol
Exact Mass478.10
IUPAC Nameethyl 6-[[(3-ethylsulfonylquinolin-2-yl)amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)c1cc2c(cc1CNc1nc3ccccc3cc1S(=O)(=O)CC)OC(F)(F)O2
InChIInChI=1S/C22H20F2N2O6S/c1-3-30-21(27)15-11-18-17(31-22(23,24)32-18)9-14(15)12-25-20-19(33(28,29)4-2)10-13-7-5-6-8-16(13)26-20/h5-11H,3-4,12H2,1-2H3,(H,25,26)
InChIKeyWVAKMYBFMSTKRW-UHFFFAOYSA-N
XLogP4.14
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[[(3-ethylsulfonylquinolin-2-yl)amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[[[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate
CID 162746339
N-[(2-ethylphenyl)methyl]-3-methylquinolin-2-amine
CID 64693443
2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate
CID 161289500
ethyl 2-(ethylsulfamoyl)benzoate
CID 18338374
ethyl 6-[[[2-[4-(1-cyanocyclopropyl)phenyl]-5-ethylsulfonyl-1-methylimidazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate
CID 162746338
ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate
CID 19692169
ethyl 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-2-fluorobenzoate
CID 140767126
ethyl 2-[[[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 162746212
ethyl 6-propyl-1,3-benzodioxole-5-carboxylate
CID 91664941
(3-methylquinolin-2-yl)urea
CID 141055729
ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386
diethyl 3,6-bis(benzylamino)pyrazine-2,5-dicarboxylate
CID 15404215

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(3-ethylsulfonylquinolin-2-yl)amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of ethyl 6-[[(3-ethylsulfonylquinolin-2-yl)amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate (CID 167460541) is ethyl 6-[[(3-ethylsulfonylquinolin-2-yl)amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for ethyl 6-[[(3-ethylsulfonylquinolin-2-yl)amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for ethyl 6-[[(3-ethylsulfonylquinolin-2-yl)amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate is CCOC(=O)c1cc2c(cc1CNc1nc3ccccc3cc1S(=O)(=O)CC)OC(F)(F)O2.
What is the InChIKey of ethyl 6-[[(3-ethylsulfonylquinolin-2-yl)amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate?
The InChIKey is WVAKMYBFMSTKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O6S/c1-3-30-21(27)15-11-18-17(31-22(23,24)32-18)9-14(15)12-25-20-19(33(28,29)4-2)10-13-7-5-6-8-16(13)26-20/h5-11H,3-4,12H2,1-2H3,(H,25,26).
What are the key properties of ethyl 6-[[(3-ethylsulfonylquinolin-2-yl)amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate?
ethyl 6-[[(3-ethylsulfonylquinolin-2-yl)amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate has a molecular weight of 478.47 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(3-ethylsulfonylquinolin-2-yl)amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 167460541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).