3-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-methylbenzenesulfonamide

C14H14BrFN2O2S — CID 61126782

IUPAC3-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-methylbenzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C14H14BrFN2O2S/c1-9-13(17)3-2-4-14(9)21(19,20)18-8-10-7-11(16)5-6-12(10)15/h2-7,18H,8,17H2,1H3
InChIKeyMLQPDEHNWQROSY-UHFFFAOYSA-N
MW373.25 g/mol
LogP2.96
Rot. Bonds4

About 3-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-methylbenzenesulfonamide

3-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-methylbenzenesulfonamide (PubChem CID 61126782) has the molecular formula C14H14BrFN2O2S and a molecular weight of 373.25 g/mol. Its IUPAC name is 3-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-methylbenzenesulfonamide
PubChem CID61126782
Molecular FormulaC14H14BrFN2O2S
Molecular Weight373.25 g/mol
Exact Mass371.99
IUPAC Name3-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-methylbenzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C14H14BrFN2O2S/c1-9-13(17)3-2-4-14(9)21(19,20)18-8-10-7-11(16)5-6-12(10)15/h2-7,18H,8,17H2,1H3
InChIKeyMLQPDEHNWQROSY-UHFFFAOYSA-N
XLogP2.96
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-bromo-5-fluorophenyl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-methylbenzenesulfonamide (CID 61126782) is 3-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-methylbenzenesulfonamide is Cc1c(N)cccc1S(=O)(=O)NCc1cc(F)ccc1Br.
What is the InChIKey of 3-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is MLQPDEHNWQROSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2S/c1-9-13(17)3-2-4-14(9)21(19,20)18-8-10-7-11(16)5-6-12(10)15/h2-7,18H,8,17H2,1H3.
What are the key properties of 3-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-methylbenzenesulfonamide?
3-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-methylbenzenesulfonamide has a molecular weight of 373.25 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 61126782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).