ethyl 3-[(4-fluorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]-2-methylbenzoate

C19H20FNO6S — CID 100505339

IUPACethyl 3-[(4-fluorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(N(CC(=O)OC)S(=O)(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C19H20FNO6S/c1-4-27-19(23)16-6-5-7-17(13(16)2)21(12-18(22)26-3)28(24,25)15-10-8-14(20)9-11-15/h5-11H,4,12H2,1-3H3
InChIKeyYLQQFXDBKMTWDJ-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.68
Rot. Bonds7

About ethyl 3-[(4-fluorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]-2-methylbenzoate

ethyl 3-[(4-fluorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]-2-methylbenzoate (PubChem CID 100505339) has the molecular formula C19H20FNO6S and a molecular weight of 409.44 g/mol. Its IUPAC name is ethyl 3-[(4-fluorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[(4-fluorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]-2-methylbenzoate
PubChem CID100505339
Molecular FormulaC19H20FNO6S
Molecular Weight409.44 g/mol
Exact Mass409.10
IUPAC Nameethyl 3-[(4-fluorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(N(CC(=O)OC)S(=O)(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C19H20FNO6S/c1-4-27-19(23)16-6-5-7-17(13(16)2)21(12-18(22)26-3)28(24,25)15-10-8-14(20)9-11-15/h5-11H,4,12H2,1-3H3
InChIKeyYLQQFXDBKMTWDJ-UHFFFAOYSA-N
XLogP2.68
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate
CID 100504404
ethyl 3-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylbenzoate
CID 3517997
ethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-2-methylbenzoate
CID 43900228
ethyl 2-[(2,5-dichlorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]benzoate
CID 100507054
ethyl 2-(2,3-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100517214
methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50890869
ethyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50895722
ethyl 2-(N-(4-fluorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891577
methyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate
CID 50895551
methyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate
CID 100539883
ethyl 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate
CID 100503333
propan-2-yl 2-(2-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50893485

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-fluorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[(4-fluorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]-2-methylbenzoate (CID 100505339) is ethyl 3-[(4-fluorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[(4-fluorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[(4-fluorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]-2-methylbenzoate is CCOC(=O)c1cccc(N(CC(=O)OC)S(=O)(=O)c2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 3-[(4-fluorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]-2-methylbenzoate?
The InChIKey is YLQQFXDBKMTWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO6S/c1-4-27-19(23)16-6-5-7-17(13(16)2)21(12-18(22)26-3)28(24,25)15-10-8-14(20)9-11-15/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 3-[(4-fluorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]-2-methylbenzoate?
ethyl 3-[(4-fluorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]-2-methylbenzoate has a molecular weight of 409.44 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]-2-methylbenzoate is sourced from PubChem (CID 100505339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).