2-[4-amino-4-(dimethylsulfamoyl)cyclohexyl]oxy-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide

C21H25F2IN4O4S — CID 66919677

IUPAC2-[4-amino-4-(dimethylsulfamoyl)cyclohexyl]oxy-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
SMILESCN(C)S(=O)(=O)C1(N)CCC(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)CC1
InChIInChI=1S/C21H25F2IN4O4S/c1-28(2)33(30,31)21(26)7-5-14(6-8-21)32-18-10-12(22)9-17(19(18)20(25)29)27-16-4-3-13(24)11-15(16)23/h3-4,9-11,14,27H,5-8,26H2,1-2H3,(H2,25,29)
InChIKeyMSHCLKOMSCPEBU-UHFFFAOYSA-N
MW594.42 g/mol
LogP3.28
Rot. Bonds7

About 2-[4-amino-4-(dimethylsulfamoyl)cyclohexyl]oxy-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide

2-[4-amino-4-(dimethylsulfamoyl)cyclohexyl]oxy-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 66919677) has the molecular formula C21H25F2IN4O4S and a molecular weight of 594.42 g/mol. Its IUPAC name is 2-[4-amino-4-(dimethylsulfamoyl)cyclohexyl]oxy-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound Name2-[4-amino-4-(dimethylsulfamoyl)cyclohexyl]oxy-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
PubChem CID66919677
Molecular FormulaC21H25F2IN4O4S
Molecular Weight594.42 g/mol
Exact Mass594.06
IUPAC Name2-[4-amino-4-(dimethylsulfamoyl)cyclohexyl]oxy-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
SMILESCN(C)S(=O)(=O)C1(N)CCC(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)CC1
InChIInChI=1S/C21H25F2IN4O4S/c1-28(2)33(30,31)21(26)7-5-14(6-8-21)32-18-10-12(22)9-17(19(18)20(25)29)27-16-4-3-13(24)11-15(16)23/h3-4,9-11,14,27H,5-8,26H2,1-2H3,(H2,25,29)
InChIKeyMSHCLKOMSCPEBU-UHFFFAOYSA-N
XLogP3.28
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.42
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid
CID 140561749
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide
CID 66919915
2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 71580064
3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid
CID 66909221
2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919704
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[4-fluoro-3-(sulfamoylamino)phenoxy]benzamide
CID 127040981
2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919495
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-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909312
2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909305
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(4-sulfamoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]benzamide
CID 127041604

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-4-(dimethylsulfamoyl)cyclohexyl]oxy-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of 2-[4-amino-4-(dimethylsulfamoyl)cyclohexyl]oxy-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide (CID 66919677) is 2-[4-amino-4-(dimethylsulfamoyl)cyclohexyl]oxy-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for 2-[4-amino-4-(dimethylsulfamoyl)cyclohexyl]oxy-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for 2-[4-amino-4-(dimethylsulfamoyl)cyclohexyl]oxy-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide is CN(C)S(=O)(=O)C1(N)CCC(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)CC1.
What is the InChIKey of 2-[4-amino-4-(dimethylsulfamoyl)cyclohexyl]oxy-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is MSHCLKOMSCPEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2IN4O4S/c1-28(2)33(30,31)21(26)7-5-14(6-8-21)32-18-10-12(22)9-17(19(18)20(25)29)27-16-4-3-13(24)11-15(16)23/h3-4,9-11,14,27H,5-8,26H2,1-2H3,(H2,25,29).
What are the key properties of 2-[4-amino-4-(dimethylsulfamoyl)cyclohexyl]oxy-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
2-[4-amino-4-(dimethylsulfamoyl)cyclohexyl]oxy-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 594.42 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-4-(dimethylsulfamoyl)cyclohexyl]oxy-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 66919677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).