[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

C18H17F2NO6S — CID 8606228

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCOc1ccc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C18H17F2NO6S/c1-21(28(24,25)14-6-4-13(19)5-7-14)10-18(23)27-11-16(22)12-3-8-17(26-2)15(20)9-12/h3-9H,10-11H2,1-2H3
InChIKeyYNSGOSPRMBAQSM-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.02
Rot. Bonds8

About [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (PubChem CID 8606228) has the molecular formula C18H17F2NO6S and a molecular weight of 413.40 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
PubChem CID8606228
Molecular FormulaC18H17F2NO6S
Molecular Weight413.40 g/mol
Exact Mass413.07
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCOc1ccc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C18H17F2NO6S/c1-21(28(24,25)14-6-4-13(19)5-7-14)10-18(23)27-11-16(22)12-3-8-17(26-2)15(20)9-12/h3-9H,10-11H2,1-2H3
InChIKeyYNSGOSPRMBAQSM-UHFFFAOYSA-N
XLogP2.02
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 42983127
[2-(3-fluorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8676964
[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3409640
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8569196
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 42980418
[2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2339654
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 41421901
(4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 46529378
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7169614
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 30800255
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 55406579
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 55311833

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (CID 8606228) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is COc1ccc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is YNSGOSPRMBAQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO6S/c1-21(28(24,25)14-6-4-13(19)5-7-14)10-18(23)27-11-16(22)12-3-8-17(26-2)15(20)9-12/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 413.40 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 8606228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).