3-[3-(ethylsulfanylamino)-2-methylphenoxy]-5-fluoro-1-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine

C21H20F2IN3OS — CID 89115090

IUPAC3-[3-(ethylsulfanylamino)-2-methylphenoxy]-5-fluoro-1-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine
SMILESCCSNc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2N)c1C
InChIInChI=1S/C21H20F2IN3OS/c1-3-29-27-16-5-4-6-19(12(16)2)28-20-10-13(22)9-18(21(20)25)26-17-8-7-14(24)11-15(17)23/h4-11,26-27H,3,25H2,1-2H3
InChIKeyQUVNEYIPJPGSRH-UHFFFAOYSA-N
MW527.38 g/mol
LogP7.08
Rot. Bonds7

About 3-[3-(ethylsulfanylamino)-2-methylphenoxy]-5-fluoro-1-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine

3-[3-(ethylsulfanylamino)-2-methylphenoxy]-5-fluoro-1-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine (PubChem CID 89115090) has the molecular formula C21H20F2IN3OS and a molecular weight of 527.38 g/mol. Its IUPAC name is 3-[3-(ethylsulfanylamino)-2-methylphenoxy]-5-fluoro-1-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-[3-(ethylsulfanylamino)-2-methylphenoxy]-5-fluoro-1-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine
PubChem CID89115090
Molecular FormulaC21H20F2IN3OS
Molecular Weight527.38 g/mol
Exact Mass527.03
IUPAC Name3-[3-(ethylsulfanylamino)-2-methylphenoxy]-5-fluoro-1-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine
SMILESCCSNc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2N)c1C
InChIInChI=1S/C21H20F2IN3OS/c1-3-29-27-16-5-4-6-19(12(16)2)28-20-10-13(22)9-18(21(20)25)26-17-8-7-14(24)11-15(17)23/h4-11,26-27H,3,25H2,1-2H3
InChIKeyQUVNEYIPJPGSRH-UHFFFAOYSA-N
XLogP7.08
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.38
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
CID 67074345
N-[3-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-nitrophenoxy]-2-methylphenyl]ethanesulfonamide
CID 67073865
4-[3-(ethylsulfanylamino)-2-methylphenoxy]-2-(2-fluoro-4-methylanilino)-N,1-dimethyl-6-oxopyridine-3-carboxamide
CID 144833254
2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919704
N-[3-[2-amino-3-fluoro-5-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
CID 67073699
[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
CID 150134423
2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909305
2-fluoro-N-(4-fluorophenyl)-4-iodoaniline
CID 174579692
2-[[3-(ethylsulfamoylmethyl)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 118401783
2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 67413643
N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide
CID 52913947
methyl 4-[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]anilino]-4-oxobutanoate
CID 46196200

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylsulfanylamino)-2-methylphenoxy]-5-fluoro-1-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine?
The IUPAC name of 3-[3-(ethylsulfanylamino)-2-methylphenoxy]-5-fluoro-1-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine (CID 89115090) is 3-[3-(ethylsulfanylamino)-2-methylphenoxy]-5-fluoro-1-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine.
What is the SMILES notation for 3-[3-(ethylsulfanylamino)-2-methylphenoxy]-5-fluoro-1-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine?
The canonical SMILES for 3-[3-(ethylsulfanylamino)-2-methylphenoxy]-5-fluoro-1-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine is CCSNc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2N)c1C.
What is the InChIKey of 3-[3-(ethylsulfanylamino)-2-methylphenoxy]-5-fluoro-1-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine?
The InChIKey is QUVNEYIPJPGSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2IN3OS/c1-3-29-27-16-5-4-6-19(12(16)2)28-20-10-13(22)9-18(21(20)25)26-17-8-7-14(24)11-15(17)23/h4-11,26-27H,3,25H2,1-2H3.
What are the key properties of 3-[3-(ethylsulfanylamino)-2-methylphenoxy]-5-fluoro-1-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine?
3-[3-(ethylsulfanylamino)-2-methylphenoxy]-5-fluoro-1-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine has a molecular weight of 527.38 g/mol, XLogP of 7.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylsulfanylamino)-2-methylphenoxy]-5-fluoro-1-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine is sourced from PubChem (CID 89115090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).