N-(4-bromo-2,5-difluorophenyl)-3-methylbutane-1-sulfonamide

C11H14BrF2NO2S — CID 103844052

IUPACN-(4-bromo-2,5-difluorophenyl)-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)Nc1cc(F)c(Br)cc1F
InChIInChI=1S/C11H14BrF2NO2S/c1-7(2)3-4-18(16,17)15-11-6-9(13)8(12)5-10(11)14/h5-7,15H,3-4H2,1-2H3
InChIKeyRTAWCVQAWQSJRY-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.52
Rot. Bonds5

About N-(4-bromo-2,5-difluorophenyl)-3-methylbutane-1-sulfonamide

N-(4-bromo-2,5-difluorophenyl)-3-methylbutane-1-sulfonamide (PubChem CID 103844052) has the molecular formula C11H14BrF2NO2S and a molecular weight of 342.21 g/mol. Its IUPAC name is N-(4-bromo-2,5-difluorophenyl)-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2,5-difluorophenyl)-3-methylbutane-1-sulfonamide
PubChem CID103844052
Molecular FormulaC11H14BrF2NO2S
Molecular Weight342.21 g/mol
Exact Mass340.99
IUPAC NameN-(4-bromo-2,5-difluorophenyl)-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)Nc1cc(F)c(Br)cc1F
InChIInChI=1S/C11H14BrF2NO2S/c1-7(2)3-4-18(16,17)15-11-6-9(13)8(12)5-10(11)14/h5-7,15H,3-4H2,1-2H3
InChIKeyRTAWCVQAWQSJRY-UHFFFAOYSA-N
XLogP3.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2,5-difluorophenyl)-4-hydroxybutane-1-sulfonamide
CID 114135993
4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid
CID 63820852
N-(5-bromo-4-fluoro-2-methylphenyl)propane-1-sulfonamide
CID 107592659
4-fluoro-2-(3-methylbutylsulfonylamino)benzenesulfonamide
CID 63855523
2-[(4-bromo-2,5-difluorophenyl)sulfamoyl]propanethioamide
CID 107612208
4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline
CID 107611077
N-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide
CID 116816604
N-(4-chloro-2-hydroxyphenyl)-3-methylbutane-1-sulfonamide
CID 81433817
2-(methylamino)-N-(2,4,5-trifluorophenyl)ethanesulfonamide
CID 62809009
N-(3-bromophenyl)-3-methylbutane-1-sulfonamide
CID 63362334
N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide
CID 106831925
2-(3-methylbutylsulfonylamino)benzenesulfonamide
CID 63821952

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,5-difluorophenyl)-3-methylbutane-1-sulfonamide?
The IUPAC name of N-(4-bromo-2,5-difluorophenyl)-3-methylbutane-1-sulfonamide (CID 103844052) is N-(4-bromo-2,5-difluorophenyl)-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-(4-bromo-2,5-difluorophenyl)-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-(4-bromo-2,5-difluorophenyl)-3-methylbutane-1-sulfonamide is CC(C)CCS(=O)(=O)Nc1cc(F)c(Br)cc1F.
What is the InChIKey of N-(4-bromo-2,5-difluorophenyl)-3-methylbutane-1-sulfonamide?
The InChIKey is RTAWCVQAWQSJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2NO2S/c1-7(2)3-4-18(16,17)15-11-6-9(13)8(12)5-10(11)14/h5-7,15H,3-4H2,1-2H3.
What are the key properties of N-(4-bromo-2,5-difluorophenyl)-3-methylbutane-1-sulfonamide?
N-(4-bromo-2,5-difluorophenyl)-3-methylbutane-1-sulfonamide has a molecular weight of 342.21 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,5-difluorophenyl)-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 103844052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).