4-N-benzyl-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-disulfonamide

C21H21FN2O4S2 — CID 43816068

IUPAC4-N-benzyl-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-disulfonamide
SMILESO=S(=O)(NCCc1ccccc1F)c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H21FN2O4S2/c22-21-9-5-4-8-18(21)14-15-23-29(25,26)19-10-12-20(13-11-19)30(27,28)24-16-17-6-2-1-3-7-17/h1-13,23-24H,14-16H2
InChIKeyMYRSFPKNQFMNND-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.83
Rot. Bonds9

About 4-N-benzyl-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-disulfonamide

4-N-benzyl-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-disulfonamide (PubChem CID 43816068) has the molecular formula C21H21FN2O4S2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-N-benzyl-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-benzyl-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-disulfonamide
PubChem CID43816068
Molecular FormulaC21H21FN2O4S2
Molecular Weight448.54 g/mol
Exact Mass448.09
IUPAC Name4-N-benzyl-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-disulfonamide
SMILESO=S(=O)(NCCc1ccccc1F)c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H21FN2O4S2/c22-21-9-5-4-8-18(21)14-15-23-29(25,26)19-10-12-20(13-11-19)30(27,28)24-16-17-6-2-1-3-7-17/h1-13,23-24H,14-16H2
InChIKeyMYRSFPKNQFMNND-UHFFFAOYSA-N
XLogP2.83
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-N-benzyl-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-disulfonamide 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

4-bromo-N-[2-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 9300920
N-[2-(2-fluorophenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 9301017
N-benzyl-4-fluorobenzenesulfonamide
CID 835474
3-chloro-N-[2-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 18190650
4-(ethylaminomethyl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 28715737
N-[2-(2-fluorophenyl)ethyl]-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106059386
3-[(4-chlorophenyl)sulfonylamino]-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 8643100
4-ethoxy-3-fluoro-N-[2-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 110758068
N-benzyl-4-methoxybenzenesulfonamide
CID 741351
2-bromo-N-[2-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 9300997
3-amino-N-benzyl-4-fluorobenzenesulfonamide
CID 29272366
N-[(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide
CID 22203173

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-benzyl-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-disulfonamide (CID 43816068) is 4-N-benzyl-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-benzyl-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-benzyl-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-disulfonamide is O=S(=O)(NCCc1ccccc1F)c1ccc(S(=O)(=O)NCc2ccccc2)cc1.
What is the InChIKey of 4-N-benzyl-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-disulfonamide?
The InChIKey is MYRSFPKNQFMNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S2/c22-21-9-5-4-8-18(21)14-15-23-29(25,26)19-10-12-20(13-11-19)30(27,28)24-16-17-6-2-1-3-7-17/h1-13,23-24H,14-16H2.
What are the key properties of 4-N-benzyl-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-disulfonamide?
4-N-benzyl-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-disulfonamide has a molecular weight of 448.54 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 43816068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).