5-amino-3-(4-bromo-3-fluorophenoxy)-2-methylbenzenesulfonamide

C13H12BrFN2O3S — CID 79902365

IUPAC5-amino-3-(4-bromo-3-fluorophenoxy)-2-methylbenzenesulfonamide
SMILESCc1c(Oc2ccc(Br)c(F)c2)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C13H12BrFN2O3S/c1-7-12(4-8(16)5-13(7)21(17,18)19)20-9-2-3-10(14)11(15)6-9/h2-6H,16H2,1H3,(H2,17,18,19)
InChIKeyDLOSAUVXYSUHHI-UHFFFAOYSA-N
MW375.22 g/mol
LogP2.92
Rot. Bonds3

About 5-amino-3-(4-bromo-3-fluorophenoxy)-2-methylbenzenesulfonamide

5-amino-3-(4-bromo-3-fluorophenoxy)-2-methylbenzenesulfonamide (PubChem CID 79902365) has the molecular formula C13H12BrFN2O3S and a molecular weight of 375.22 g/mol. Its IUPAC name is 5-amino-3-(4-bromo-3-fluorophenoxy)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-(4-bromo-3-fluorophenoxy)-2-methylbenzenesulfonamide
PubChem CID79902365
Molecular FormulaC13H12BrFN2O3S
Molecular Weight375.22 g/mol
Exact Mass373.97
IUPAC Name5-amino-3-(4-bromo-3-fluorophenoxy)-2-methylbenzenesulfonamide
SMILESCc1c(Oc2ccc(Br)c(F)c2)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C13H12BrFN2O3S/c1-7-12(4-8(16)5-13(7)21(17,18)19)20-9-2-3-10(14)11(15)6-9/h2-6H,16H2,1H3,(H2,17,18,19)
InChIKeyDLOSAUVXYSUHHI-UHFFFAOYSA-N
XLogP2.92
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 52.92
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 5-amino-3-(4-bromo-3-fluorophenoxy)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-(4-bromo-3-fluorophenoxy)-2-methylbenzenesulfonamide (CID 79902365) is 5-amino-3-(4-bromo-3-fluorophenoxy)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-(4-bromo-3-fluorophenoxy)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-(4-bromo-3-fluorophenoxy)-2-methylbenzenesulfonamide is Cc1c(Oc2ccc(Br)c(F)c2)cc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-3-(4-bromo-3-fluorophenoxy)-2-methylbenzenesulfonamide?
The InChIKey is DLOSAUVXYSUHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O3S/c1-7-12(4-8(16)5-13(7)21(17,18)19)20-9-2-3-10(14)11(15)6-9/h2-6H,16H2,1H3,(H2,17,18,19).
What are the key properties of 5-amino-3-(4-bromo-3-fluorophenoxy)-2-methylbenzenesulfonamide?
5-amino-3-(4-bromo-3-fluorophenoxy)-2-methylbenzenesulfonamide has a molecular weight of 375.22 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-bromo-3-fluorophenoxy)-2-methylbenzenesulfonamide is sourced from PubChem (CID 79902365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).