4-bromo-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]thiophene-3-sulfonamide

C16H9BrF3IN2O2S2 — CID 53492429

IUPAC4-bromo-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]thiophene-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(F)c1Nc1ccc(I)cc1F)c1cscc1Br
InChIInChI=1S/C16H9BrF3IN2O2S2/c17-9-6-26-7-14(9)27(24,25)23-13-4-2-10(18)15(20)16(13)22-12-3-1-8(21)5-11(12)19/h1-7,22-23H
InChIKeyLSYLSQQJNPBUMS-UHFFFAOYSA-N
MW589.20 g/mol
LogP6.08
Rot. Bonds5

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

4-bromo-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]thiophene-3-sulfonamide (PubChem CID 53492429) has the molecular formula C16H9BrF3IN2O2S2 and a molecular weight of 589.20 g/mol. Its IUPAC name is 4-bromo-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]thiophene-3-sulfonamide
PubChem CID53492429
Molecular FormulaC16H9BrF3IN2O2S2
Molecular Weight589.20 g/mol
Exact Mass587.83
IUPAC Name4-bromo-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]thiophene-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(F)c1Nc1ccc(I)cc1F)c1cscc1Br
InChIInChI=1S/C16H9BrF3IN2O2S2/c17-9-6-26-7-14(9)27(24,25)23-13-4-2-10(18)15(20)16(13)22-12-3-1-8(21)5-11(12)19/h1-7,22-23H
InChIKeyLSYLSQQJNPBUMS-UHFFFAOYSA-N
XLogP6.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.20
LogP ≤ 56.08
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]thiophene-3-sulfonamide
CID 53492223
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
1,2-difluoro-3-(2-fluoro-4-iodoanilino)-4-[[methyl-[2-(methylamino)ethyl]sulfamoyl]amino]benzene
CID 11591614
3,4-difluoro-2-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine
CID 59386306
2,5-dichloro-N-(2-fluoro-4-iodophenyl)benzenesulfonamide
CID 3776301
2,4-difluoro-N-(2-fluoro-4-iodophenyl)benzenesulfonamide
CID 3263400
2-(2,4-dichlorophenyl)-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide
CID 70828478
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide
CID 59386361
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methylcyclopropanesulfonamide
CID 53492153
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methylbenzamide
CID 122438576
N-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]cyclopentanesulfonamide
CID 143399893

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]thiophene-3-sulfonamide?
The IUPAC name of 4-bromo-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]thiophene-3-sulfonamide (CID 53492429) is 4-bromo-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]thiophene-3-sulfonamide.
What is the SMILES notation for 4-bromo-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]thiophene-3-sulfonamide?
The canonical SMILES for 4-bromo-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]thiophene-3-sulfonamide is O=S(=O)(Nc1ccc(F)c(F)c1Nc1ccc(I)cc1F)c1cscc1Br.
What is the InChIKey of 4-bromo-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]thiophene-3-sulfonamide?
The InChIKey is LSYLSQQJNPBUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3IN2O2S2/c17-9-6-26-7-14(9)27(24,25)23-13-4-2-10(18)15(20)16(13)22-12-3-1-8(21)5-11(12)19/h1-7,22-23H.
What are the key properties of 4-bromo-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]thiophene-3-sulfonamide?
4-bromo-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]thiophene-3-sulfonamide has a molecular weight of 589.20 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]thiophene-3-sulfonamide is sourced from PubChem (CID 53492429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).