N-(2-bromo-6-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide

C12H18BrFN2O2S — CID 107601145

IUPACN-(2-bromo-6-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)Nc1c(F)cccc1Br
InChIInChI=1S/C12H18BrFN2O2S/c1-9(2)15-7-4-8-19(17,18)16-12-10(13)5-3-6-11(12)14/h3,5-6,9,15-16H,4,7-8H2,1-2H3
InChIKeyVWBWMWURQMJHEL-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.72
Rot. Bonds7

About N-(2-bromo-6-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide

N-(2-bromo-6-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide (PubChem CID 107601145) has the molecular formula C12H18BrFN2O2S and a molecular weight of 353.26 g/mol. Its IUPAC name is N-(2-bromo-6-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-6-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
PubChem CID107601145
Molecular FormulaC12H18BrFN2O2S
Molecular Weight353.26 g/mol
Exact Mass352.03
IUPAC NameN-(2-bromo-6-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)Nc1c(F)cccc1Br
InChIInChI=1S/C12H18BrFN2O2S/c1-9(2)15-7-4-8-19(17,18)16-12-10(13)5-3-6-11(12)14/h3,5-6,9,15-16H,4,7-8H2,1-2H3
InChIKeyVWBWMWURQMJHEL-UHFFFAOYSA-N
XLogP2.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-6-fluorophenyl)-3-(methylamino)propane-1-sulfonamide
CID 106089645
N-(2-bromo-6-fluorophenyl)-3-chloropropane-1-sulfonamide
CID 107602659
N-(4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54973645
N-(2,6-dibromophenyl)-3-(ethylamino)propane-1-sulfonamide
CID 114142503
N-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide
CID 106088845
N-(2-fluoro-6-methylphenyl)-4-(methylamino)butane-1-sulfonamide
CID 106083706
N-(2,6-difluorophenyl)propane-1-sulfonamide
CID 60640758
N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 107575659
N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54974110
N-(2-chloro-6-fluorophenyl)-4-(methylamino)butane-1-sulfonamide
CID 114142281
N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 113410278
2-bromo-6-fluoro-N-propan-2-ylaniline
CID 103747956

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-6-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The IUPAC name of N-(2-bromo-6-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide (CID 107601145) is N-(2-bromo-6-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-6-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The canonical SMILES for N-(2-bromo-6-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide is CC(C)NCCCS(=O)(=O)Nc1c(F)cccc1Br.
What is the InChIKey of N-(2-bromo-6-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The InChIKey is VWBWMWURQMJHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrFN2O2S/c1-9(2)15-7-4-8-19(17,18)16-12-10(13)5-3-6-11(12)14/h3,5-6,9,15-16H,4,7-8H2,1-2H3.
What are the key properties of N-(2-bromo-6-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
N-(2-bromo-6-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide has a molecular weight of 353.26 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-6-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 107601145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).