methyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate

C19H20FNO6S — CID 100504404

IUPACmethyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate
SMILESCCOC(=O)CN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO6S/c1-4-27-18(22)12-21(28(24,25)15-10-8-14(20)9-11-15)17-7-5-6-16(13(17)2)19(23)26-3/h5-11H,4,12H2,1-3H3
InChIKeyOIDOWFYGLKRPSP-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.68
Rot. Bonds7

About methyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate

methyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate (PubChem CID 100504404) has the molecular formula C19H20FNO6S and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate
PubChem CID100504404
Molecular FormulaC19H20FNO6S
Molecular Weight409.44 g/mol
Exact Mass409.10
IUPAC Namemethyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate
SMILESCCOC(=O)CN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO6S/c1-4-27-18(22)12-21(28(24,25)15-10-8-14(20)9-11-15)17-7-5-6-16(13(17)2)19(23)26-3/h5-11H,4,12H2,1-3H3
InChIKeyOIDOWFYGLKRPSP-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

ethyl 3-[(4-fluorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]-2-methylbenzoate
CID 100505339
ethyl 2-(2,3-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100517214
ethyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50895722
ethyl 2-(N-(4-fluorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891577
ethyl 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate
CID 100503333
ethyl 2-(N-(4-fluorophenyl)sulfonyl-3,5-dimethylanilino)acetate
CID 50891887
ethyl 2-(N-(4-chlorophenyl)sulfonyl-2,4-difluoroanilino)acetate
CID 50892875
ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-fluoroanilino)acetate
CID 50889178
ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 95050818
ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methyl-3-nitroanilino)acetate
CID 100500698
ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2,3-dichloroanilino)acetate
CID 50889406
methyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate
CID 100539883

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate (CID 100504404) is methyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate is CCOC(=O)CN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate?
The InChIKey is OIDOWFYGLKRPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO6S/c1-4-27-18(22)12-21(28(24,25)15-10-8-14(20)9-11-15)17-7-5-6-16(13(17)2)19(23)26-3/h5-11H,4,12H2,1-3H3.
What are the key properties of methyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate?
methyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-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 methyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate is sourced from PubChem (CID 100504404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).