3-amino-N-(5-bromo-4-methyl-2-pyridinyl)-5-methylbenzenesulfonamide

C13H14BrN3O2S — CID 79733417

IUPAC3-amino-N-(5-bromo-4-methyl-2-pyridinyl)-5-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)Nc2cc(C)c(Br)cn2)c1
InChIInChI=1S/C13H14BrN3O2S/c1-8-3-10(15)6-11(4-8)20(18,19)17-13-5-9(2)12(14)7-16-13/h3-7H,15H2,1-2H3,(H,16,17)
InChIKeyFKBIMIJHMNFWOR-UHFFFAOYSA-N
MW356.25 g/mol
LogP2.84
Rot. Bonds3

About 3-amino-N-(5-bromo-4-methyl-2-pyridinyl)-5-methylbenzenesulfonamide

3-amino-N-(5-bromo-4-methyl-2-pyridinyl)-5-methylbenzenesulfonamide (PubChem CID 79733417) has the molecular formula C13H14BrN3O2S and a molecular weight of 356.25 g/mol. Its IUPAC name is 3-amino-N-(5-bromo-4-methyl-2-pyridinyl)-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(5-bromo-4-methyl-2-pyridinyl)-5-methylbenzenesulfonamide
PubChem CID79733417
Molecular FormulaC13H14BrN3O2S
Molecular Weight356.25 g/mol
Exact Mass355.00
IUPAC Name3-amino-N-(5-bromo-4-methyl-2-pyridinyl)-5-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)Nc2cc(C)c(Br)cn2)c1
InChIInChI=1S/C13H14BrN3O2S/c1-8-3-10(15)6-11(4-8)20(18,19)17-13-5-9(2)12(14)7-16-13/h3-7H,15H2,1-2H3,(H,16,17)
InChIKeyFKBIMIJHMNFWOR-UHFFFAOYSA-N
XLogP2.84
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-bromo-4-methyl-2-pyridinyl)-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(5-bromo-4-methyl-2-pyridinyl)-5-methylbenzenesulfonamide (CID 79733417) is 3-amino-N-(5-bromo-4-methyl-2-pyridinyl)-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(5-bromo-4-methyl-2-pyridinyl)-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(5-bromo-4-methyl-2-pyridinyl)-5-methylbenzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)Nc2cc(C)c(Br)cn2)c1.
What is the InChIKey of 3-amino-N-(5-bromo-4-methyl-2-pyridinyl)-5-methylbenzenesulfonamide?
The InChIKey is FKBIMIJHMNFWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S/c1-8-3-10(15)6-11(4-8)20(18,19)17-13-5-9(2)12(14)7-16-13/h3-7H,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-N-(5-bromo-4-methyl-2-pyridinyl)-5-methylbenzenesulfonamide?
3-amino-N-(5-bromo-4-methyl-2-pyridinyl)-5-methylbenzenesulfonamide has a molecular weight of 356.25 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-bromo-4-methyl-2-pyridinyl)-5-methylbenzenesulfonamide is sourced from PubChem (CID 79733417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).