4-bromo-3-fluoro-N-(propan-2-ylsulfamoyl)aniline

C9H12BrFN2O2S — CID 114808831

IUPAC4-bromo-3-fluoro-N-(propan-2-ylsulfamoyl)aniline
SMILESCC(C)NS(=O)(=O)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C9H12BrFN2O2S/c1-6(2)12-16(14,15)13-7-3-4-8(10)9(11)5-7/h3-6,12-13H,1-2H3
InChIKeyNLSANTCGDRBFOZ-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.24
Rot. Bonds4

About 4-bromo-3-fluoro-N-(propan-2-ylsulfamoyl)aniline

4-bromo-3-fluoro-N-(propan-2-ylsulfamoyl)aniline (PubChem CID 114808831) has the molecular formula C9H12BrFN2O2S and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-(propan-2-ylsulfamoyl)aniline.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-(propan-2-ylsulfamoyl)aniline
PubChem CID114808831
Molecular FormulaC9H12BrFN2O2S
Molecular Weight311.18 g/mol
Exact Mass309.98
IUPAC Name4-bromo-3-fluoro-N-(propan-2-ylsulfamoyl)aniline
SMILESCC(C)NS(=O)(=O)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C9H12BrFN2O2S/c1-6(2)12-16(14,15)13-7-3-4-8(10)9(11)5-7/h3-6,12-13H,1-2H3
InChIKeyNLSANTCGDRBFOZ-UHFFFAOYSA-N
XLogP2.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-(propan-2-ylsulfamoyl)aniline?
The IUPAC name of 4-bromo-3-fluoro-N-(propan-2-ylsulfamoyl)aniline (CID 114808831) is 4-bromo-3-fluoro-N-(propan-2-ylsulfamoyl)aniline.
What is the SMILES notation for 4-bromo-3-fluoro-N-(propan-2-ylsulfamoyl)aniline?
The canonical SMILES for 4-bromo-3-fluoro-N-(propan-2-ylsulfamoyl)aniline is CC(C)NS(=O)(=O)Nc1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoro-N-(propan-2-ylsulfamoyl)aniline?
The InChIKey is NLSANTCGDRBFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrFN2O2S/c1-6(2)12-16(14,15)13-7-3-4-8(10)9(11)5-7/h3-6,12-13H,1-2H3.
What are the key properties of 4-bromo-3-fluoro-N-(propan-2-ylsulfamoyl)aniline?
4-bromo-3-fluoro-N-(propan-2-ylsulfamoyl)aniline has a molecular weight of 311.18 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-(propan-2-ylsulfamoyl)aniline is sourced from PubChem (CID 114808831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).