N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[ethyl(methyl)amino]ethanesulfonamide

C18H20F3IN2O2S — CID 58133017

IUPACN-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[ethyl(methyl)amino]ethanesulfonamide
SMILESCCN(C)CCS(=O)(=O)Nc1ccc(F)c(F)c1Cc1ccc(I)cc1F
InChIInChI=1S/C18H20F3IN2O2S/c1-3-24(2)8-9-27(25,26)23-17-7-6-15(19)18(21)14(17)10-12-4-5-13(22)11-16(12)20/h4-7,11,23H,3,8-10H2,1-2H3
InChIKeyVMMQUGUYBDLVFM-UHFFFAOYSA-N
MW512.34 g/mol
LogP3.99
Rot. Bonds8

About N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[ethyl(methyl)amino]ethanesulfonamide

N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[ethyl(methyl)amino]ethanesulfonamide (PubChem CID 58133017) has the molecular formula C18H20F3IN2O2S and a molecular weight of 512.34 g/mol. Its IUPAC name is N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[ethyl(methyl)amino]ethanesulfonamide.

Molecular Properties

Compound NameN-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[ethyl(methyl)amino]ethanesulfonamide
PubChem CID58133017
Molecular FormulaC18H20F3IN2O2S
Molecular Weight512.34 g/mol
Exact Mass512.02
IUPAC NameN-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[ethyl(methyl)amino]ethanesulfonamide
SMILESCCN(C)CCS(=O)(=O)Nc1ccc(F)c(F)c1Cc1ccc(I)cc1F
InChIInChI=1S/C18H20F3IN2O2S/c1-3-24(2)8-9-27(25,26)23-17-7-6-15(19)18(21)14(17)10-12-4-5-13(22)11-16(12)20/h4-7,11,23H,3,8-10H2,1-2H3
InChIKeyVMMQUGUYBDLVFM-UHFFFAOYSA-N
XLogP3.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.34
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[ethyl(methyl)amino]ethanesulfonamide 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-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[2-(dimethylamino)ethylamino]ethanesulfonamide
CID 58133059
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide
CID 58133015
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide
CID 58133055
N-[3,4-difluoro-2-[(2-fluoro-4-methylphenyl)methyl]phenyl]methanesulfonamide
CID 160737996
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]cyclopropane-1-sulfonamide
CID 58133010
1,2-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene
CID 11591614
1-ethyl-4,5-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzene
CID 58133120
1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene
CID 58133125
N-ethyl-N-[(2-fluoro-4-iodophenyl)methyl]ethanamine
CID 90022808
N-(4-chloro-2-fluorophenyl)propane-1-sulfonamide
CID 60640735
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 58222272
[3-[[4-[2-(diethylamino)ethyl]piperazin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
CID 58222193

Frequently Asked Questions

What is the IUPAC name of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[ethyl(methyl)amino]ethanesulfonamide?
The IUPAC name of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[ethyl(methyl)amino]ethanesulfonamide (CID 58133017) is N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[ethyl(methyl)amino]ethanesulfonamide.
What is the SMILES notation for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[ethyl(methyl)amino]ethanesulfonamide?
The canonical SMILES for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[ethyl(methyl)amino]ethanesulfonamide is CCN(C)CCS(=O)(=O)Nc1ccc(F)c(F)c1Cc1ccc(I)cc1F.
What is the InChIKey of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[ethyl(methyl)amino]ethanesulfonamide?
The InChIKey is VMMQUGUYBDLVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3IN2O2S/c1-3-24(2)8-9-27(25,26)23-17-7-6-15(19)18(21)14(17)10-12-4-5-13(22)11-16(12)20/h4-7,11,23H,3,8-10H2,1-2H3.
What are the key properties of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[ethyl(methyl)amino]ethanesulfonamide?
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[ethyl(methyl)amino]ethanesulfonamide has a molecular weight of 512.34 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[ethyl(methyl)amino]ethanesulfonamide is sourced from PubChem (CID 58133017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).