N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2,5-dimethylfuran-3-sulfonamide

C18H14F3IN2O3S — CID 53492157

IUPACN-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2,5-dimethylfuran-3-sulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(F)c(F)c2Nc2ccc(I)cc2F)c(C)o1
InChIInChI=1S/C18H14F3IN2O3S/c1-9-7-16(10(2)27-9)28(25,26)24-15-6-4-12(19)17(21)18(15)23-14-5-3-11(22)8-13(14)20/h3-8,23-24H,1-2H3
InChIKeyAOCWYPLAWSBNRY-UHFFFAOYSA-N
MW522.29 g/mol
LogP5.46
Rot. Bonds5

About N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2,5-dimethylfuran-3-sulfonamide

N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2,5-dimethylfuran-3-sulfonamide (PubChem CID 53492157) has the molecular formula C18H14F3IN2O3S and a molecular weight of 522.29 g/mol. Its IUPAC name is N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2,5-dimethylfuran-3-sulfonamide.

Molecular Properties

Compound NameN-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2,5-dimethylfuran-3-sulfonamide
PubChem CID53492157
Molecular FormulaC18H14F3IN2O3S
Molecular Weight522.29 g/mol
Exact Mass521.97
IUPAC NameN-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2,5-dimethylfuran-3-sulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(F)c(F)c2Nc2ccc(I)cc2F)c(C)o1
InChIInChI=1S/C18H14F3IN2O3S/c1-9-7-16(10(2)27-9)28(25,26)24-15-6-4-12(19)17(21)18(15)23-14-5-3-11(22)8-13(14)20/h3-8,23-24H,1-2H3
InChIKeyAOCWYPLAWSBNRY-UHFFFAOYSA-N
XLogP5.46
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.29
LogP ≤ 55.46
H-Bond Donors ≤ 52
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]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide
CID 59386354
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide
CID 58133015
4-bromo-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]thiophene-3-sulfonamide
CID 53492429
1,2-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene
CID 11591614
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]thiophene-3-sulfonamide
CID 53492223
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide
CID 59386361
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 167361757
3,4-difluoro-2-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine
CID 59386306
N-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]cyclopentanesulfonamide
CID 143399893
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methylcyclopropanesulfonamide
CID 53492153
2,5-dichloro-N-(2-fluoro-4-iodophenyl)benzenesulfonamide
CID 3776301
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methylbenzamide
CID 122438576

Frequently Asked Questions

What is the IUPAC name of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2,5-dimethylfuran-3-sulfonamide?
The IUPAC name of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2,5-dimethylfuran-3-sulfonamide (CID 53492157) is N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2,5-dimethylfuran-3-sulfonamide.
What is the SMILES notation for N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2,5-dimethylfuran-3-sulfonamide?
The canonical SMILES for N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2,5-dimethylfuran-3-sulfonamide is Cc1cc(S(=O)(=O)Nc2ccc(F)c(F)c2Nc2ccc(I)cc2F)c(C)o1.
What is the InChIKey of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2,5-dimethylfuran-3-sulfonamide?
The InChIKey is AOCWYPLAWSBNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3IN2O3S/c1-9-7-16(10(2)27-9)28(25,26)24-15-6-4-12(19)17(21)18(15)23-14-5-3-11(22)8-13(14)20/h3-8,23-24H,1-2H3.
What are the key properties of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2,5-dimethylfuran-3-sulfonamide?
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2,5-dimethylfuran-3-sulfonamide has a molecular weight of 522.29 g/mol, XLogP of 5.46, 5 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-iodoanilino)phenyl]-2,5-dimethylfuran-3-sulfonamide is sourced from PubChem (CID 53492157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).