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

C19H23F3IN3O2S — CID 58133059

IUPACN-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[2-(dimethylamino)ethylamino]ethanesulfonamide
SMILESCN(C)CCNCCS(=O)(=O)Nc1ccc(F)c(F)c1Cc1ccc(I)cc1F
InChIInChI=1S/C19H23F3IN3O2S/c1-26(2)9-7-24-8-10-29(27,28)25-18-6-5-16(20)19(22)15(18)11-13-3-4-14(23)12-17(13)21/h3-6,12,24-25H,7-11H2,1-2H3
InChIKeyXCDKKZMBQDEUGF-UHFFFAOYSA-N
MW541.38 g/mol
LogP3.19
Rot. Bonds10

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

N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[2-(dimethylamino)ethylamino]ethanesulfonamide (PubChem CID 58133059) has the molecular formula C19H23F3IN3O2S and a molecular weight of 541.38 g/mol. Its IUPAC name is N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[2-(dimethylamino)ethylamino]ethanesulfonamide.

Molecular Properties

Compound NameN-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[2-(dimethylamino)ethylamino]ethanesulfonamide
PubChem CID58133059
Molecular FormulaC19H23F3IN3O2S
Molecular Weight541.38 g/mol
Exact Mass541.05
IUPAC NameN-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[2-(dimethylamino)ethylamino]ethanesulfonamide
SMILESCN(C)CCNCCS(=O)(=O)Nc1ccc(F)c(F)c1Cc1ccc(I)cc1F
InChIInChI=1S/C19H23F3IN3O2S/c1-26(2)9-7-24-8-10-29(27,28)25-18-6-5-16(20)19(22)15(18)11-13-3-4-14(23)12-17(13)21/h3-6,12,24-25H,7-11H2,1-2H3
InChIKeyXCDKKZMBQDEUGF-UHFFFAOYSA-N
XLogP3.19
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.38
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[ethyl(methyl)amino]ethanesulfonamide
CID 58133017
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-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene
CID 11591614
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]cyclopropane-1-sulfonamide
CID 58133010
N-(2-chloro-5-iodophenyl)-2-(ethylamino)ethanesulfonamide
CID 114260649
2-(propylamino)-N-(3,4,5-trifluorophenyl)ethanesulfonamide
CID 106056316
N-(2,5-difluorophenyl)-3-(methylamino)propane-1-sulfonamide
CID 114141081
1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene
CID 58133125
1-ethyl-4,5-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzene
CID 58133120
N-[3,4-difluoro-2-[[2-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]methyl]phenyl]cyclopropanesulfonamide
CID 58133117

Frequently Asked Questions

What is the IUPAC name of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[2-(dimethylamino)ethylamino]ethanesulfonamide?
The IUPAC name of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[2-(dimethylamino)ethylamino]ethanesulfonamide (CID 58133059) is N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[2-(dimethylamino)ethylamino]ethanesulfonamide.
What is the SMILES notation for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[2-(dimethylamino)ethylamino]ethanesulfonamide?
The canonical SMILES for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[2-(dimethylamino)ethylamino]ethanesulfonamide is CN(C)CCNCCS(=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-[2-(dimethylamino)ethylamino]ethanesulfonamide?
The InChIKey is XCDKKZMBQDEUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3IN3O2S/c1-26(2)9-7-24-8-10-29(27,28)25-18-6-5-16(20)19(22)15(18)11-13-3-4-14(23)12-17(13)21/h3-6,12,24-25H,7-11H2,1-2H3.
What are the key properties of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[2-(dimethylamino)ethylamino]ethanesulfonamide?
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[2-(dimethylamino)ethylamino]ethanesulfonamide has a molecular weight of 541.38 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[2-(dimethylamino)ethylamino]ethanesulfonamide is sourced from PubChem (CID 58133059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).