2-bromo-5-(5-carboxypentylsulfamoyl)benzoic acid

C13H16BrNO6S — CID 2328511

IUPAC2-bromo-5-(5-carboxypentylsulfamoyl)benzoic acid
SMILESO=C(O)CCCCCNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H16BrNO6S/c14-11-6-5-9(8-10(11)13(18)19)22(20,21)15-7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7H2,(H,16,17)(H,18,19)
InChIKeyJHCGDHYMSYBBPU-UHFFFAOYSA-N
MW394.24 g/mol
LogP2.07
Rot. Bonds9

About 2-bromo-5-(5-carboxypentylsulfamoyl)benzoic acid

2-bromo-5-(5-carboxypentylsulfamoyl)benzoic acid (PubChem CID 2328511) has the molecular formula C13H16BrNO6S and a molecular weight of 394.24 g/mol. Its IUPAC name is 2-bromo-5-(5-carboxypentylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(5-carboxypentylsulfamoyl)benzoic acid
PubChem CID2328511
Molecular FormulaC13H16BrNO6S
Molecular Weight394.24 g/mol
Exact Mass392.99
IUPAC Name2-bromo-5-(5-carboxypentylsulfamoyl)benzoic acid
SMILESO=C(O)CCCCCNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H16BrNO6S/c14-11-6-5-9(8-10(11)13(18)19)22(20,21)15-7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7H2,(H,16,17)(H,18,19)
InChIKeyJHCGDHYMSYBBPU-UHFFFAOYSA-N
XLogP2.07
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-bromo-5-(5-carboxypentylsulfamoyl)benzoic acid?
The IUPAC name of 2-bromo-5-(5-carboxypentylsulfamoyl)benzoic acid (CID 2328511) is 2-bromo-5-(5-carboxypentylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(5-carboxypentylsulfamoyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(5-carboxypentylsulfamoyl)benzoic acid is O=C(O)CCCCCNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(5-carboxypentylsulfamoyl)benzoic acid?
The InChIKey is JHCGDHYMSYBBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO6S/c14-11-6-5-9(8-10(11)13(18)19)22(20,21)15-7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7H2,(H,16,17)(H,18,19).
What are the key properties of 2-bromo-5-(5-carboxypentylsulfamoyl)benzoic acid?
2-bromo-5-(5-carboxypentylsulfamoyl)benzoic acid has a molecular weight of 394.24 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(5-carboxypentylsulfamoyl)benzoic acid is sourced from PubChem (CID 2328511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).