N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide

C14H22BrFN2O2S — CID 106087809

IUPACN-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1cc(Br)c(F)cc1C
InChIInChI=1S/C14H22BrFN2O2S/c1-3-6-17-7-4-5-8-21(19,20)18-14-10-12(15)13(16)9-11(14)2/h9-10,17-18H,3-8H2,1-2H3
InChIKeyQSEMMGGPKHLSNJ-UHFFFAOYSA-N
MW381.31 g/mol
LogP3.42
Rot. Bonds9

About N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide

N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide (PubChem CID 106087809) has the molecular formula C14H22BrFN2O2S and a molecular weight of 381.31 g/mol. Its IUPAC name is N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide
PubChem CID106087809
Molecular FormulaC14H22BrFN2O2S
Molecular Weight381.31 g/mol
Exact Mass380.06
IUPAC NameN-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1cc(Br)c(F)cc1C
InChIInChI=1S/C14H22BrFN2O2S/c1-3-6-17-7-4-5-8-21(19,20)18-14-10-12(15)13(16)9-11(14)2/h9-10,17-18H,3-8H2,1-2H3
InChIKeyQSEMMGGPKHLSNJ-UHFFFAOYSA-N
XLogP3.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-bromo-4-fluoro-2-methylphenyl)propane-1-sulfonamide
CID 107592659
4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide
CID 106056266
N-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106078956
N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106076580
N-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide
CID 116816604
N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 107478266
N-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide
CID 106029185
N-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide
CID 106076811
4-bromo-5-fluoro-2-methyl-N-(propylsulfamoyl)aniline
CID 114808991
N-(3-fluoro-2-methylphenyl)-3-(propylamino)propane-1-sulfonamide
CID 106018387
5-bromo-4-fluoro-2-methyl-N-nonylaniline
CID 107591959
N-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide
CID 106067072

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide?
The IUPAC name of N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide (CID 106087809) is N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide?
The canonical SMILES for N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide is CCCNCCCCS(=O)(=O)Nc1cc(Br)c(F)cc1C.
What is the InChIKey of N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide?
The InChIKey is QSEMMGGPKHLSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2O2S/c1-3-6-17-7-4-5-8-21(19,20)18-14-10-12(15)13(16)9-11(14)2/h9-10,17-18H,3-8H2,1-2H3.
What are the key properties of N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide?
N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide has a molecular weight of 381.31 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide is sourced from PubChem (CID 106087809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).