[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate

C25H24FNO9S — CID 25047570

IUPAC[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)c3cc(OC)c(OC)c(OC)c3)ccc2F)cc1
InChIInChI=1S/C25H24FNO9S/c1-32-18-8-6-17(7-9-18)27-37(30,31)23-13-15(5-10-19(23)26)25(29)36-14-20(28)16-11-21(33-2)24(35-4)22(12-16)34-3/h5-13,27H,14H2,1-4H3
InChIKeyCKKBTTJTMQJIEB-UHFFFAOYSA-N
MW533.53 g/mol
LogP3.70
Rot. Bonds11

About [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 25047570) has the molecular formula C25H24FNO9S and a molecular weight of 533.53 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate
PubChem CID25047570
Molecular FormulaC25H24FNO9S
Molecular Weight533.53 g/mol
Exact Mass533.12
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)c3cc(OC)c(OC)c(OC)c3)ccc2F)cc1
InChIInChI=1S/C25H24FNO9S/c1-32-18-8-6-17(7-9-18)27-37(30,31)23-13-15(5-10-19(23)26)25(29)36-14-20(28)16-11-21(33-2)24(35-4)22(12-16)34-3/h5-13,27H,14H2,1-4H3
InChIKeyCKKBTTJTMQJIEB-UHFFFAOYSA-N
XLogP3.70
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991637
methyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate
CID 47946553
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
CID 16519826
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 2401848
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate
CID 25046576
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate
CID 16503104
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
(2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate
CID 40612973
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 41072188
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503166
4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 78783876
2,3,4,5-tetrafluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 15485024

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate (CID 25047570) is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate is COc1ccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)c3cc(OC)c(OC)c(OC)c3)ccc2F)cc1.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is CKKBTTJTMQJIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO9S/c1-32-18-8-6-17(7-9-18)27-37(30,31)23-13-15(5-10-19(23)26)25(29)36-14-20(28)16-11-21(33-2)24(35-4)22(12-16)34-3/h5-13,27H,14H2,1-4H3.
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate?
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 533.53 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25047570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).