3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid

C11H14BrNO4S — CID 82800889

IUPAC3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid
SMILESCS(=O)(=O)CCCNc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C11H14BrNO4S/c1-18(16,17)6-2-5-13-10-4-3-8(11(14)15)7-9(10)12/h3-4,7,13H,2,5-6H2,1H3,(H,14,15)
InChIKeyIJFQBEXOWRWRMN-UHFFFAOYSA-N
MW336.21 g/mol
LogP1.99
Rot. Bonds6

About 3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid

3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid (PubChem CID 82800889) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid
PubChem CID82800889
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid
SMILESCS(=O)(=O)CCCNc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C11H14BrNO4S/c1-18(16,17)6-2-5-13-10-4-3-8(11(14)15)7-9(10)12/h3-4,7,13H,2,5-6H2,1H3,(H,14,15)
InChIKeyIJFQBEXOWRWRMN-UHFFFAOYSA-N
XLogP1.99
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 51.99
H-Bond Donors ≤ 52
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 3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid?
The IUPAC name of 3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid (CID 82800889) is 3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid.
What is the SMILES notation for 3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid?
The canonical SMILES for 3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid is CS(=O)(=O)CCCNc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid?
The InChIKey is IJFQBEXOWRWRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-18(16,17)6-2-5-13-10-4-3-8(11(14)15)7-9(10)12/h3-4,7,13H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid?
3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid has a molecular weight of 336.21 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid is sourced from PubChem (CID 82800889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).