2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide

C22H20F2IN3O4S — CID 66919495

IUPAC2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
SMILESCCC(NS(=O)(=O)c1ccccc1)Oc1cc(F)cc(Nc2ccc(I)cc2F)c1C(N)=O
InChIInChI=1S/C22H20F2IN3O4S/c1-2-20(28-33(30,31)15-6-4-3-5-7-15)32-19-11-13(23)10-18(21(19)22(26)29)27-17-9-8-14(25)12-16(17)24/h3-12,20,27-28H,2H2,1H3,(H2,26,29)
InChIKeyMHJDAZCOSIFARS-UHFFFAOYSA-N
MW587.39 g/mol
LogP4.51
Rot. Bonds9

About 2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide

2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 66919495) has the molecular formula C22H20F2IN3O4S and a molecular weight of 587.39 g/mol. Its IUPAC name is 2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound Name2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
PubChem CID66919495
Molecular FormulaC22H20F2IN3O4S
Molecular Weight587.39 g/mol
Exact Mass587.02
IUPAC Name2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
SMILESCCC(NS(=O)(=O)c1ccccc1)Oc1cc(F)cc(Nc2ccc(I)cc2F)c1C(N)=O
InChIInChI=1S/C22H20F2IN3O4S/c1-2-20(28-33(30,31)15-6-4-3-5-7-15)32-19-11-13(23)10-18(21(19)22(26)29)27-17-9-8-14(25)12-16(17)24/h3-12,20,27-28H,2H2,1H3,(H2,26,29)
InChIKeyMHJDAZCOSIFARS-UHFFFAOYSA-N
XLogP4.51
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.39
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(ethylsulfamoylmethyl)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 118401783
2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 46195696
2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 71580064
2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909305
3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid
CID 66909221
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[4-fluoro-3-(sulfamoylamino)phenoxy]benzamide
CID 127040981
2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 67413643
2-[4-amino-4-(dimethylsulfamoyl)cyclohexyl]oxy-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919677
methyl 4-[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]anilino]-4-oxobutanoate
CID 46196200
2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919704
2-[[4-[bis(2-methoxyethyl)sulfamoyl]morpholin-2-yl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 58145963
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide
CID 46196196

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of 2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide (CID 66919495) is 2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for 2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for 2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide is CCC(NS(=O)(=O)c1ccccc1)Oc1cc(F)cc(Nc2ccc(I)cc2F)c1C(N)=O.
What is the InChIKey of 2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is MHJDAZCOSIFARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2IN3O4S/c1-2-20(28-33(30,31)15-6-4-3-5-7-15)32-19-11-13(23)10-18(21(19)22(26)29)27-17-9-8-14(25)12-16(17)24/h3-12,20,27-28H,2H2,1H3,(H2,26,29).
What are the key properties of 2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 587.39 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 66919495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).