ethyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4-dimethylanilino)acetate

C19H22FNO5S — CID 100541877

IUPACethyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4-dimethylanilino)acetate
SMILESCCOC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C19H22FNO5S/c1-5-26-19(22)12-21(15-7-6-13(2)14(3)10-15)27(23,24)16-8-9-18(25-4)17(20)11-16/h6-11H,5,12H2,1-4H3
InChIKeySNGPBVVROGFPPO-UHFFFAOYSA-N
MW395.45 g/mol
LogP3.21
Rot. Bonds7

About ethyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4-dimethylanilino)acetate

ethyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4-dimethylanilino)acetate (PubChem CID 100541877) has the molecular formula C19H22FNO5S and a molecular weight of 395.45 g/mol. Its IUPAC name is ethyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4-dimethylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4-dimethylanilino)acetate
PubChem CID100541877
Molecular FormulaC19H22FNO5S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Nameethyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4-dimethylanilino)acetate
SMILESCCOC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C19H22FNO5S/c1-5-26-19(22)12-21(15-7-6-13(2)14(3)10-15)27(23,24)16-8-9-18(25-4)17(20)11-16/h6-11H,5,12H2,1-4H3
InChIKeySNGPBVVROGFPPO-UHFFFAOYSA-N
XLogP3.21
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3,5-dichloro-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetate
CID 100543464
ethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 100543118
methyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetate
CID 100541348
ethyl 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)acetate
CID 50895637
2-(N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid
CID 100541360
2-(4-bromo-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid
CID 100542408
ethyl 2-(N-(4-fluorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891577
ethyl 2-[2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonyl-6-methoxyanilino]acetate
CID 68566353
ethyl 2-(4-methoxy-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100531336
methyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100530643
ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetate
CID 100510086
ethyl 2-(N-(4-fluorophenyl)sulfonyl-3,5-dimethylanilino)acetate
CID 50891887

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4-dimethylanilino)acetate?
The IUPAC name of ethyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4-dimethylanilino)acetate (CID 100541877) is ethyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4-dimethylanilino)acetate.
What is the SMILES notation for ethyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4-dimethylanilino)acetate?
The canonical SMILES for ethyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4-dimethylanilino)acetate is CCOC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(OC)c(F)c1.
What is the InChIKey of ethyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4-dimethylanilino)acetate?
The InChIKey is SNGPBVVROGFPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO5S/c1-5-26-19(22)12-21(15-7-6-13(2)14(3)10-15)27(23,24)16-8-9-18(25-4)17(20)11-16/h6-11H,5,12H2,1-4H3.
What are the key properties of ethyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4-dimethylanilino)acetate?
ethyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4-dimethylanilino)acetate has a molecular weight of 395.45 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4-dimethylanilino)acetate is sourced from PubChem (CID 100541877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).