N-[3,6-difluoro-2-(2-fluoro-4-iodoanilino)-4-methoxyphenyl]-5,6-dihydroxy-3-methylhexane-3-sulfonamide

C20H24F3IN2O5S — CID 88960595

IUPACN-[3,6-difluoro-2-(2-fluoro-4-iodoanilino)-4-methoxyphenyl]-5,6-dihydroxy-3-methylhexane-3-sulfonamide
SMILESCCC(C)(CC(O)CO)S(=O)(=O)Nc1c(F)cc(OC)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C20H24F3IN2O5S/c1-4-20(2,9-12(28)10-27)32(29,30)26-18-14(22)8-16(31-3)17(23)19(18)25-15-6-5-11(24)7-13(15)21/h5-8,12,25-28H,4,9-10H2,1-3H3
InChIKeyQWJGRVGHTDXSJA-UHFFFAOYSA-N
MW588.39 g/mol
LogP4.11
Rot. Bonds10

About N-[3,6-difluoro-2-(2-fluoro-4-iodoanilino)-4-methoxyphenyl]-5,6-dihydroxy-3-methylhexane-3-sulfonamide

N-[3,6-difluoro-2-(2-fluoro-4-iodoanilino)-4-methoxyphenyl]-5,6-dihydroxy-3-methylhexane-3-sulfonamide (PubChem CID 88960595) has the molecular formula C20H24F3IN2O5S and a molecular weight of 588.39 g/mol. Its IUPAC name is N-[3,6-difluoro-2-(2-fluoro-4-iodoanilino)-4-methoxyphenyl]-5,6-dihydroxy-3-methylhexane-3-sulfonamide.

Molecular Properties

Compound NameN-[3,6-difluoro-2-(2-fluoro-4-iodoanilino)-4-methoxyphenyl]-5,6-dihydroxy-3-methylhexane-3-sulfonamide
PubChem CID88960595
Molecular FormulaC20H24F3IN2O5S
Molecular Weight588.39 g/mol
Exact Mass588.04
IUPAC NameN-[3,6-difluoro-2-(2-fluoro-4-iodoanilino)-4-methoxyphenyl]-5,6-dihydroxy-3-methylhexane-3-sulfonamide
SMILESCCC(C)(CC(O)CO)S(=O)(=O)Nc1c(F)cc(OC)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C20H24F3IN2O5S/c1-4-20(2,9-12(28)10-27)32(29,30)26-18-14(22)8-16(31-3)17(23)19(18)25-15-6-5-11(24)7-13(15)21/h5-8,12,25-28H,4,9-10H2,1-3H3
InChIKeyQWJGRVGHTDXSJA-UHFFFAOYSA-N
XLogP4.11
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.39
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 140618193
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide;N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 87559481
N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-2,3-dihydroxypropyl]cyclopropanesulfonamide
CID 140562670
2-[1-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]sulfamoylamino]cyclopropyl]ethanol
CID 24765441
3,4-difluoro-2-N-(2-fluoro-4-iodophenyl)-6-methoxy-1-N-[(1-methylcyclopropyl)sulfamoyl]benzene-1,2-diamine
CID 24765524
N-(2,3-dihydroxypropyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 175276663
5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74403119
3-fluoro-2-N-(2-fluoro-4-iodophenyl)-4-methoxy-6-prop-2-enoxybenzene-1,2-diamine
CID 86669369
N-[4,5-difluoro-6-(2-fluoro-4-iodoanilino)-1-benzofuran-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 53241675
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-methoxyphenyl]-1-[(2R)-2-hydroxybutyl]cyclopropane-1-sulfonamide
CID 162165267
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(1-hydroxybutan-2-yloxy)benzamide
CID 22286503
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide
CID 22286512

Frequently Asked Questions

What is the IUPAC name of N-[3,6-difluoro-2-(2-fluoro-4-iodoanilino)-4-methoxyphenyl]-5,6-dihydroxy-3-methylhexane-3-sulfonamide?
The IUPAC name of N-[3,6-difluoro-2-(2-fluoro-4-iodoanilino)-4-methoxyphenyl]-5,6-dihydroxy-3-methylhexane-3-sulfonamide (CID 88960595) is N-[3,6-difluoro-2-(2-fluoro-4-iodoanilino)-4-methoxyphenyl]-5,6-dihydroxy-3-methylhexane-3-sulfonamide.
What is the SMILES notation for N-[3,6-difluoro-2-(2-fluoro-4-iodoanilino)-4-methoxyphenyl]-5,6-dihydroxy-3-methylhexane-3-sulfonamide?
The canonical SMILES for N-[3,6-difluoro-2-(2-fluoro-4-iodoanilino)-4-methoxyphenyl]-5,6-dihydroxy-3-methylhexane-3-sulfonamide is CCC(C)(CC(O)CO)S(=O)(=O)Nc1c(F)cc(OC)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of N-[3,6-difluoro-2-(2-fluoro-4-iodoanilino)-4-methoxyphenyl]-5,6-dihydroxy-3-methylhexane-3-sulfonamide?
The InChIKey is QWJGRVGHTDXSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3IN2O5S/c1-4-20(2,9-12(28)10-27)32(29,30)26-18-14(22)8-16(31-3)17(23)19(18)25-15-6-5-11(24)7-13(15)21/h5-8,12,25-28H,4,9-10H2,1-3H3.
What are the key properties of N-[3,6-difluoro-2-(2-fluoro-4-iodoanilino)-4-methoxyphenyl]-5,6-dihydroxy-3-methylhexane-3-sulfonamide?
N-[3,6-difluoro-2-(2-fluoro-4-iodoanilino)-4-methoxyphenyl]-5,6-dihydroxy-3-methylhexane-3-sulfonamide has a molecular weight of 588.39 g/mol, XLogP of 4.11, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,6-difluoro-2-(2-fluoro-4-iodoanilino)-4-methoxyphenyl]-5,6-dihydroxy-3-methylhexane-3-sulfonamide is sourced from PubChem (CID 88960595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).