N-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide

C12H18BrFN2O2S — CID 106067072

IUPACN-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide
SMILESCCNCCCCS(=O)(=O)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C12H18BrFN2O2S/c1-2-15-7-3-4-8-19(17,18)16-10-5-6-11(13)12(14)9-10/h5-6,9,15-16H,2-4,7-8H2,1H3
InChIKeyPMHJDRGTWFLTSJ-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.72
Rot. Bonds8

About N-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide

N-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide (PubChem CID 106067072) has the molecular formula C12H18BrFN2O2S and a molecular weight of 353.26 g/mol. Its IUPAC name is N-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide
PubChem CID106067072
Molecular FormulaC12H18BrFN2O2S
Molecular Weight353.26 g/mol
Exact Mass352.03
IUPAC NameN-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide
SMILESCCNCCCCS(=O)(=O)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C12H18BrFN2O2S/c1-2-15-7-3-4-8-19(17,18)16-10-5-6-11(13)12(14)9-10/h5-6,9,15-16H,2-4,7-8H2,1H3
InChIKeyPMHJDRGTWFLTSJ-UHFFFAOYSA-N
XLogP2.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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-(4-bromo-3-fluorophenyl)-3-(ethylamino)propane-1-sulfonamide
CID 106067092
N-(4-bromo-3-fluorophenyl)-4-chlorobutane-1-sulfonamide
CID 116816273
1-bromo-4-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-fluorobenzene
CID 106067142
N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 107478266
4-(ethylamino)-N-(2,4,6-trifluorophenyl)butane-1-sulfonamide
CID 106069514
N-(4-bromo-3-fluorophenyl)-2-ethoxyethanesulfonamide
CID 65431442
4-(ethylamino)-N-(2,4,6-tribromophenyl)butane-1-sulfonamide
CID 106002477
N-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106076643
3-(ethylamino)-N-(3-iodo-4-methylphenyl)propane-1-sulfonamide
CID 114258136
N-(3-bromo-4-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106067034
N-(3,5-dimethoxyphenyl)-4-(ethylamino)butane-1-sulfonamide
CID 106058751
N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106087809

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide?
The IUPAC name of N-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide (CID 106067072) is N-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide?
The canonical SMILES for N-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide is CCNCCCCS(=O)(=O)Nc1ccc(Br)c(F)c1.
What is the InChIKey of N-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide?
The InChIKey is PMHJDRGTWFLTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrFN2O2S/c1-2-15-7-3-4-8-19(17,18)16-10-5-6-11(13)12(14)9-10/h5-6,9,15-16H,2-4,7-8H2,1H3.
What are the key properties of N-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide?
N-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide has a molecular weight of 353.26 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide is sourced from PubChem (CID 106067072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).