3-(aminomethyl)-4-fluoro-N-(4-iodophenyl)benzenesulfonamide

C13H12FIN2O2S — CID 106029558

IUPAC3-(aminomethyl)-4-fluoro-N-(4-iodophenyl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)Nc2ccc(I)cc2)ccc1F
InChIInChI=1S/C13H12FIN2O2S/c14-13-6-5-12(7-9(13)8-16)20(18,19)17-11-3-1-10(15)2-4-11/h1-7,17H,8,16H2
InChIKeyHUZCYTUIYZKJCJ-UHFFFAOYSA-N
MW406.22 g/mol
LogP2.69
Rot. Bonds4

About 3-(aminomethyl)-4-fluoro-N-(4-iodophenyl)benzenesulfonamide

3-(aminomethyl)-4-fluoro-N-(4-iodophenyl)benzenesulfonamide (PubChem CID 106029558) has the molecular formula C13H12FIN2O2S and a molecular weight of 406.22 g/mol. Its IUPAC name is 3-(aminomethyl)-4-fluoro-N-(4-iodophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-fluoro-N-(4-iodophenyl)benzenesulfonamide
PubChem CID106029558
Molecular FormulaC13H12FIN2O2S
Molecular Weight406.22 g/mol
Exact Mass405.96
IUPAC Name3-(aminomethyl)-4-fluoro-N-(4-iodophenyl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)Nc2ccc(I)cc2)ccc1F
InChIInChI=1S/C13H12FIN2O2S/c14-13-6-5-12(7-9(13)8-16)20(18,19)17-11-3-1-10(15)2-4-11/h1-7,17H,8,16H2
InChIKeyHUZCYTUIYZKJCJ-UHFFFAOYSA-N
XLogP2.69
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-N-(3,5-dimethylphenyl)-4-fluorobenzenesulfonamide
CID 28716951
3-(aminomethyl)-N-(3-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide
CID 106064431
3-(aminomethyl)-N-(3-bromophenyl)-4-fluorobenzenesulfonamide
CID 106061491
3-(aminomethyl)-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide
CID 107482637
3-(aminomethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 63287982
3-(aminomethyl)-N-(1-ethylpyrazol-4-yl)-4-fluorobenzenesulfonamide
CID 63287880
3-(aminomethyl)-N-cyclopentyl-4-fluorobenzenesulfonamide
CID 28716664
3-(aminomethyl)-4-fluoro-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 114387255
4-fluoro-N-(3-iodophenyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106029424
4-(3-aminopropyl)-N-(4-iodophenyl)benzenesulfonamide
CID 106029613
3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 55172499
3-(aminomethyl)-N-(3-chloro-2-methylphenyl)-4-fluorobenzenesulfonamide
CID 28717015

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-fluoro-N-(4-iodophenyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-fluoro-N-(4-iodophenyl)benzenesulfonamide (CID 106029558) is 3-(aminomethyl)-4-fluoro-N-(4-iodophenyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-fluoro-N-(4-iodophenyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-fluoro-N-(4-iodophenyl)benzenesulfonamide is NCc1cc(S(=O)(=O)Nc2ccc(I)cc2)ccc1F.
What is the InChIKey of 3-(aminomethyl)-4-fluoro-N-(4-iodophenyl)benzenesulfonamide?
The InChIKey is HUZCYTUIYZKJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FIN2O2S/c14-13-6-5-12(7-9(13)8-16)20(18,19)17-11-3-1-10(15)2-4-11/h1-7,17H,8,16H2.
What are the key properties of 3-(aminomethyl)-4-fluoro-N-(4-iodophenyl)benzenesulfonamide?
3-(aminomethyl)-4-fluoro-N-(4-iodophenyl)benzenesulfonamide has a molecular weight of 406.22 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-fluoro-N-(4-iodophenyl)benzenesulfonamide is sourced from PubChem (CID 106029558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).