2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate

C20H22F2N2O5S — CID 2328727

IUPAC2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCCOC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C20H22F2N2O5S/c1-3-24(4-2)30(27,28)16-8-5-14(6-9-16)19(25)23-11-12-29-20(26)17-10-7-15(21)13-18(17)22/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,25)
InChIKeyFKDQMRUUDGBLHP-UHFFFAOYSA-N
MW440.47 g/mol
LogP2.58
Rot. Bonds9

About 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate

2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate (PubChem CID 2328727) has the molecular formula C20H22F2N2O5S and a molecular weight of 440.47 g/mol. Its IUPAC name is 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate.

Molecular Properties

Compound Name2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate
PubChem CID2328727
Molecular FormulaC20H22F2N2O5S
Molecular Weight440.47 g/mol
Exact Mass440.12
IUPAC Name2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCCOC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C20H22F2N2O5S/c1-3-24(4-2)30(27,28)16-8-5-14(6-9-16)19(25)23-11-12-29-20(26)17-10-7-15(21)13-18(17)22/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,25)
InChIKeyFKDQMRUUDGBLHP-UHFFFAOYSA-N
XLogP2.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate?
The IUPAC name of 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate (CID 2328727) is 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate.
What is the SMILES notation for 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate?
The canonical SMILES for 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCOC(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate?
The InChIKey is FKDQMRUUDGBLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O5S/c1-3-24(4-2)30(27,28)16-8-5-14(6-9-16)19(25)23-11-12-29-20(26)17-10-7-15(21)13-18(17)22/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,25).
What are the key properties of 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate?
2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate has a molecular weight of 440.47 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate is sourced from PubChem (CID 2328727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).