1,2-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene

C16H18F3IN4O2S — CID 11591614

IUPAC1,2-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene
SMILESCNCCN(C)S(=O)(=O)Nc1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C16H18F3IN4O2S/c1-21-7-8-24(2)27(25,26)23-14-6-4-11(17)15(19)16(14)22-13-5-3-10(20)9-12(13)18/h3-6,9,21-23H,7-8H2,1-2H3
InChIKeyXADSYQGHWIWOEU-UHFFFAOYSA-N
MW514.31 g/mol
LogP3.26
Rot. Bonds8

About 1,2-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene

1,2-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene (PubChem CID 11591614) has the molecular formula C16H18F3IN4O2S and a molecular weight of 514.31 g/mol. Its IUPAC name is 1,2-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene.

Molecular Properties

Compound Name1,2-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene
PubChem CID11591614
Molecular FormulaC16H18F3IN4O2S
Molecular Weight514.31 g/mol
Exact Mass514.01
IUPAC Name1,2-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene
SMILESCNCCN(C)S(=O)(=O)Nc1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C16H18F3IN4O2S/c1-21-7-8-24(2)27(25,26)23-14-6-4-11(17)15(19)16(14)22-13-5-3-10(20)9-12(13)18/h3-6,9,21-23H,7-8H2,1-2H3
InChIKeyXADSYQGHWIWOEU-UHFFFAOYSA-N
XLogP3.26
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.31
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2,5-dimethylfuran-3-sulfonamide
CID 53492157
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide
CID 59386354
2-chloro-4-iodo-1-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene
CID 106006630
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methylcyclopropanesulfonamide
CID 53492153
4-bromo-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]thiophene-3-sulfonamide
CID 53492429
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]thiophene-3-sulfonamide
CID 53492223
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methylbenzamide
CID 122438576
3,4-difluoro-2-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine
CID 59386306
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide
CID 59386361
1-[[3-aminopropyl(methyl)sulfamoyl]amino]-2,3,4-trifluorobenzene
CID 61456312
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 167361757
2-(2,4-dichlorophenyl)-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide
CID 70828478

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene?
The IUPAC name of 1,2-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene (CID 11591614) is 1,2-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene.
What is the SMILES notation for 1,2-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene?
The canonical SMILES for 1,2-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene is CNCCN(C)S(=O)(=O)Nc1ccc(F)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of 1,2-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene?
The InChIKey is XADSYQGHWIWOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3IN4O2S/c1-21-7-8-24(2)27(25,26)23-14-6-4-11(17)15(19)16(14)22-13-5-3-10(20)9-12(13)18/h3-6,9,21-23H,7-8H2,1-2H3.
What are the key properties of 1,2-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene?
1,2-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene has a molecular weight of 514.31 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene is sourced from PubChem (CID 11591614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).