2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoic acid

C18H19BrN2O5S — CID 1121782

IUPAC2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoic acid
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1Br
InChIInChI=1S/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyVNOMZKMKBNFCMC-UHFFFAOYSA-N
MW455.33 g/mol
LogP3.43
Rot. Bonds7

About 2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoic acid

2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoic acid (PubChem CID 1121782) has the molecular formula C18H19BrN2O5S and a molecular weight of 455.33 g/mol. Its IUPAC name is 2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoic acid
PubChem CID1121782
Molecular FormulaC18H19BrN2O5S
Molecular Weight455.33 g/mol
Exact Mass454.02
IUPAC Name2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoic acid
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1Br
InChIInChI=1S/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyVNOMZKMKBNFCMC-UHFFFAOYSA-N
XLogP3.43
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoic acid (CID 1121782) is 2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoic acid is CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1Br.
What is the InChIKey of 2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoic acid?
The InChIKey is VNOMZKMKBNFCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoic acid?
2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoic acid has a molecular weight of 455.33 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 1121782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).