ethyl 5-[(3,4-dimethoxyphenyl)sulfamoyl]-2,3,4-trifluorobenzoate

C17H16F3NO6S — CID 139894037

IUPACethyl 5-[(3,4-dimethoxyphenyl)sulfamoyl]-2,3,4-trifluorobenzoate
SMILESCCOC(=O)c1cc(S(=O)(=O)Nc2ccc(OC)c(OC)c2)c(F)c(F)c1F
InChIInChI=1S/C17H16F3NO6S/c1-4-27-17(22)10-8-13(15(19)16(20)14(10)18)28(23,24)21-9-5-6-11(25-2)12(7-9)26-3/h5-8,21H,4H2,1-3H3
InChIKeySUXWOGVNZBBEDV-UHFFFAOYSA-N
MW419.38 g/mol
LogP3.10
Rot. Bonds7

About ethyl 5-[(3,4-dimethoxyphenyl)sulfamoyl]-2,3,4-trifluorobenzoate

ethyl 5-[(3,4-dimethoxyphenyl)sulfamoyl]-2,3,4-trifluorobenzoate (PubChem CID 139894037) has the molecular formula C17H16F3NO6S and a molecular weight of 419.38 g/mol. Its IUPAC name is ethyl 5-[(3,4-dimethoxyphenyl)sulfamoyl]-2,3,4-trifluorobenzoate.

Molecular Properties

Compound Nameethyl 5-[(3,4-dimethoxyphenyl)sulfamoyl]-2,3,4-trifluorobenzoate
PubChem CID139894037
Molecular FormulaC17H16F3NO6S
Molecular Weight419.38 g/mol
Exact Mass419.07
IUPAC Nameethyl 5-[(3,4-dimethoxyphenyl)sulfamoyl]-2,3,4-trifluorobenzoate
SMILESCCOC(=O)c1cc(S(=O)(=O)Nc2ccc(OC)c(OC)c2)c(F)c(F)c1F
InChIInChI=1S/C17H16F3NO6S/c1-4-27-17(22)10-8-13(15(19)16(20)14(10)18)28(23,24)21-9-5-6-11(25-2)12(7-9)26-3/h5-8,21H,4H2,1-3H3
InChIKeySUXWOGVNZBBEDV-UHFFFAOYSA-N
XLogP3.10
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate
CID 47946553
ethyl 5-[(3-fluoro-4-methoxyphenyl)sulfamoyl]-2-(trifluoromethoxy)benzoate
CID 151740078
3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 56809084
diethyl 5-[(3,4-dimethoxyphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773009
ethyl 2-chloro-5-[(3-hydroxy-4-methoxyphenyl)sulfamoyl]benzoate
CID 150284750
2,3,4-trifluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide
CID 12016875
ethyl 4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]benzoate
CID 2236611
ethyl 2-fluoro-5-iodo-3-methoxybenzoate
CID 164891233
ethyl 2-[(2-methoxy-5-methylphenyl)sulfonylamino]benzoate
CID 95969690
ethyl 3-[(3-fluoro-4-methoxyphenyl)sulfonylamino]benzoate
CID 28633152
2,3,4,5-tetrafluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 15485024
5-chloro-N-(3,4-dimethoxyphenyl)-2-methoxybenzenesulfonamide
CID 3706982

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3,4-dimethoxyphenyl)sulfamoyl]-2,3,4-trifluorobenzoate?
The IUPAC name of ethyl 5-[(3,4-dimethoxyphenyl)sulfamoyl]-2,3,4-trifluorobenzoate (CID 139894037) is ethyl 5-[(3,4-dimethoxyphenyl)sulfamoyl]-2,3,4-trifluorobenzoate.
What is the SMILES notation for ethyl 5-[(3,4-dimethoxyphenyl)sulfamoyl]-2,3,4-trifluorobenzoate?
The canonical SMILES for ethyl 5-[(3,4-dimethoxyphenyl)sulfamoyl]-2,3,4-trifluorobenzoate is CCOC(=O)c1cc(S(=O)(=O)Nc2ccc(OC)c(OC)c2)c(F)c(F)c1F.
What is the InChIKey of ethyl 5-[(3,4-dimethoxyphenyl)sulfamoyl]-2,3,4-trifluorobenzoate?
The InChIKey is SUXWOGVNZBBEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO6S/c1-4-27-17(22)10-8-13(15(19)16(20)14(10)18)28(23,24)21-9-5-6-11(25-2)12(7-9)26-3/h5-8,21H,4H2,1-3H3.
What are the key properties of ethyl 5-[(3,4-dimethoxyphenyl)sulfamoyl]-2,3,4-trifluorobenzoate?
ethyl 5-[(3,4-dimethoxyphenyl)sulfamoyl]-2,3,4-trifluorobenzoate has a molecular weight of 419.38 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3,4-dimethoxyphenyl)sulfamoyl]-2,3,4-trifluorobenzoate is sourced from PubChem (CID 139894037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).