N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-2,3-dihydroxypropyl]cyclopropanesulfonamide

C19H20F3IN2O5S — CID 140562670

IUPACN-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-2,3-dihydroxypropyl]cyclopropanesulfonamide
SMILESCOc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1C(NS(=O)(=O)C1CC1)C(O)CO
InChIInChI=1S/C19H20F3IN2O5S/c1-30-15-7-12(21)17(22)19(24-13-5-2-9(23)6-11(13)20)16(15)18(14(27)8-26)25-31(28,29)10-3-4-10/h2,5-7,10,14,18,24-27H,3-4,8H2,1H3
InChIKeyRZXOZQFWAJORQV-UHFFFAOYSA-N
MW572.34 g/mol
LogP2.94
Rot. Bonds9

About N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-2,3-dihydroxypropyl]cyclopropanesulfonamide

N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-2,3-dihydroxypropyl]cyclopropanesulfonamide (PubChem CID 140562670) has the molecular formula C19H20F3IN2O5S and a molecular weight of 572.34 g/mol. Its IUPAC name is N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-2,3-dihydroxypropyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-2,3-dihydroxypropyl]cyclopropanesulfonamide
PubChem CID140562670
Molecular FormulaC19H20F3IN2O5S
Molecular Weight572.34 g/mol
Exact Mass572.01
IUPAC NameN-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-2,3-dihydroxypropyl]cyclopropanesulfonamide
SMILESCOc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1C(NS(=O)(=O)C1CC1)C(O)CO
InChIInChI=1S/C19H20F3IN2O5S/c1-30-15-7-12(21)17(22)19(24-13-5-2-9(23)6-11(13)20)16(15)18(14(27)8-26)25-31(28,29)10-3-4-10/h2,5-7,10,14,18,24-27H,3-4,8H2,1H3
InChIKeyRZXOZQFWAJORQV-UHFFFAOYSA-N
XLogP2.94
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.34
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-2,3-dihydroxypropyl]cyclopropanesulfonamide with MolForge

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Related Compounds

2-[1-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]sulfamoylamino]cyclopropyl]ethanol
CID 24765441
N-[2-(4-ethyl-2-fluoroanilino)-3,4-difluoro-6-methoxyphenyl]cyclopropanesulfonamide
CID 123434942
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-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 140618193
N-[3,6-difluoro-2-(2-fluoro-4-iodoanilino)-4-methoxyphenyl]-5,6-dihydroxy-3-methylhexane-3-sulfonamide
CID 88960595
3,4-difluoro-2-N-(2-fluoro-4-iodophenyl)-6-methoxy-1-N-[(1-methylcyclopropyl)sulfamoyl]benzene-1,2-diamine
CID 24765524
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide
CID 163679019
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methylcyclopropanesulfonamide
CID 53492153
N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)cyclopropane-1-sulfonamide
CID 68796586
5-[[3-(cyclopropylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808795
N-[6-ethoxy-3,4-difluoro-2-(4-fluoro-2-iodoanilino)phenyl]cyclopropanesulfonamide
CID 87100810
1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;(2S)-3-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]ethylsulfonyl]cyclopropyl]propane-1,2-diol
CID 158612714

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-2,3-dihydroxypropyl]cyclopropanesulfonamide?
The IUPAC name of N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-2,3-dihydroxypropyl]cyclopropanesulfonamide (CID 140562670) is N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-2,3-dihydroxypropyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-2,3-dihydroxypropyl]cyclopropanesulfonamide?
The canonical SMILES for N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-2,3-dihydroxypropyl]cyclopropanesulfonamide is COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1C(NS(=O)(=O)C1CC1)C(O)CO.
What is the InChIKey of N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-2,3-dihydroxypropyl]cyclopropanesulfonamide?
The InChIKey is RZXOZQFWAJORQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3IN2O5S/c1-30-15-7-12(21)17(22)19(24-13-5-2-9(23)6-11(13)20)16(15)18(14(27)8-26)25-31(28,29)10-3-4-10/h2,5-7,10,14,18,24-27H,3-4,8H2,1H3.
What are the key properties of N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-2,3-dihydroxypropyl]cyclopropanesulfonamide?
N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-2,3-dihydroxypropyl]cyclopropanesulfonamide has a molecular weight of 572.34 g/mol, XLogP of 2.94, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-2,3-dihydroxypropyl]cyclopropanesulfonamide is sourced from PubChem (CID 140562670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).