2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide

C23H23F2IN4O4S — CID 66909305

IUPAC2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
SMILESCCN(CC)S(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIInChI=1S/C23H23F2IN4O4S/c1-3-30(4-2)35(32,33)29-16-6-5-7-17(13-16)34-21-11-14(24)10-20(22(21)23(27)31)28-19-9-8-15(26)12-18(19)25/h5-13,28-29H,3-4H2,1-2H3,(H2,27,31)
InChIKeyJHTIEQCIHUFENS-UHFFFAOYSA-N
MW616.43 g/mol
LogP5.20
Rot. Bonds10

About 2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide

2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 66909305) has the molecular formula C23H23F2IN4O4S and a molecular weight of 616.43 g/mol. Its IUPAC name is 2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound Name2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
PubChem CID66909305
Molecular FormulaC23H23F2IN4O4S
Molecular Weight616.43 g/mol
Exact Mass616.05
IUPAC Name2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
SMILESCCN(CC)S(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIInChI=1S/C23H23F2IN4O4S/c1-3-30(4-2)35(32,33)29-16-6-5-7-17(13-16)34-21-11-14(24)10-20(22(21)23(27)31)28-19-9-8-15(26)12-18(19)25/h5-13,28-29H,3-4H2,1-2H3,(H2,27,31)
InChIKeyJHTIEQCIHUFENS-UHFFFAOYSA-N
XLogP5.20
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.43
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
CID 150134423
2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide
CID 70791295
methyl 4-[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]anilino]-4-oxobutanoate
CID 46196200
2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 46195696
N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
CID 67074345
2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 67413643
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide
CID 46196196
2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909312
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[4-fluoro-3-(sulfamoylamino)phenoxy]benzamide
CID 127040981
2-[[3-(ethylsulfamoylmethyl)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 118401783
2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919704
[3-[3-(4-bromo-2-fluoroanilino)-2-carbamoyl-5-fluorophenoxy]phenyl]carbamic acid
CID 140561724

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of 2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide (CID 66909305) is 2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for 2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for 2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide is CCN(CC)S(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1.
What is the InChIKey of 2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is JHTIEQCIHUFENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2IN4O4S/c1-3-30(4-2)35(32,33)29-16-6-5-7-17(13-16)34-21-11-14(24)10-20(22(21)23(27)31)28-19-9-8-15(26)12-18(19)25/h5-13,28-29H,3-4H2,1-2H3,(H2,27,31).
What are the key properties of 2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 616.43 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 66909305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).