4-bromo-3-(pentan-2-ylsulfamoyl)benzoic acid

C12H16BrNO4S — CID 43084516

IUPAC4-bromo-3-(pentan-2-ylsulfamoyl)benzoic acid
SMILESCCCC(C)NS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H16BrNO4S/c1-3-4-8(2)14-19(17,18)11-7-9(12(15)16)5-6-10(11)13/h5-8,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyOZYMBHVLVPNETE-UHFFFAOYSA-N
MW350.23 g/mol
LogP2.61
Rot. Bonds6

About 4-bromo-3-(pentan-2-ylsulfamoyl)benzoic acid

4-bromo-3-(pentan-2-ylsulfamoyl)benzoic acid (PubChem CID 43084516) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 4-bromo-3-(pentan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(pentan-2-ylsulfamoyl)benzoic acid
PubChem CID43084516
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name4-bromo-3-(pentan-2-ylsulfamoyl)benzoic acid
SMILESCCCC(C)NS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H16BrNO4S/c1-3-4-8(2)14-19(17,18)11-7-9(12(15)16)5-6-10(11)13/h5-8,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyOZYMBHVLVPNETE-UHFFFAOYSA-N
XLogP2.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(pentan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 4-bromo-3-(pentan-2-ylsulfamoyl)benzoic acid (CID 43084516) is 4-bromo-3-(pentan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-(pentan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 4-bromo-3-(pentan-2-ylsulfamoyl)benzoic acid is CCCC(C)NS(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(pentan-2-ylsulfamoyl)benzoic acid?
The InChIKey is OZYMBHVLVPNETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-3-4-8(2)14-19(17,18)11-7-9(12(15)16)5-6-10(11)13/h5-8,14H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 4-bromo-3-(pentan-2-ylsulfamoyl)benzoic acid?
4-bromo-3-(pentan-2-ylsulfamoyl)benzoic acid has a molecular weight of 350.23 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(pentan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 43084516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).