3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide

C13H20BrFN2O3S — CID 106017574

IUPAC3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
SMILESCCCCOCCNS(=O)(=O)c1cc(Br)cc(CN)c1F
InChIInChI=1S/C13H20BrFN2O3S/c1-2-3-5-20-6-4-17-21(18,19)12-8-11(14)7-10(9-16)13(12)15/h7-8,17H,2-6,9,16H2,1H3
InChIKeySRLZBEFBYRBXQV-UHFFFAOYSA-N
MW383.28 g/mol
LogP2.14
Rot. Bonds9

About 3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide

3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide (PubChem CID 106017574) has the molecular formula C13H20BrFN2O3S and a molecular weight of 383.28 g/mol. Its IUPAC name is 3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
PubChem CID106017574
Molecular FormulaC13H20BrFN2O3S
Molecular Weight383.28 g/mol
Exact Mass382.04
IUPAC Name3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
SMILESCCCCOCCNS(=O)(=O)c1cc(Br)cc(CN)c1F
InChIInChI=1S/C13H20BrFN2O3S/c1-2-3-5-20-6-4-17-21(18,19)12-8-11(14)7-10(9-16)13(12)15/h7-8,17H,2-6,9,16H2,1H3
InChIKeySRLZBEFBYRBXQV-UHFFFAOYSA-N
XLogP2.14
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
CID 114379255
4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
CID 116528205
5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058320
5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
CID 106017604
3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide
CID 106017638
2-amino-N-(2-butoxyethyl)-5-fluorobenzenesulfonamide
CID 61171428
3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide
CID 106080886
3-(aminomethyl)-5-bromo-2-fluoro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 106051560
3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791681
2-bromo-N-(2-butoxyethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
CID 106017578
5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106032600
5-(aminomethyl)-2-bromo-N-(2-ethoxyethyl)thiophene-3-sulfonamide
CID 106020201

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide (CID 106017574) is 3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide is CCCCOCCNS(=O)(=O)c1cc(Br)cc(CN)c1F.
What is the InChIKey of 3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide?
The InChIKey is SRLZBEFBYRBXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2O3S/c1-2-3-5-20-6-4-17-21(18,19)12-8-11(14)7-10(9-16)13(12)15/h7-8,17H,2-6,9,16H2,1H3.
What are the key properties of 3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide?
3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide has a molecular weight of 383.28 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 106017574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).