2-[[4-[bis(2-methoxyethyl)sulfamoyl]morpholin-2-yl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide

C24H31F2IN4O7S — CID 58145963

IUPAC2-[[4-[bis(2-methoxyethyl)sulfamoyl]morpholin-2-yl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
SMILESCOCCN(CCOC)S(=O)(=O)N1CCOC(COc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)C1
InChIInChI=1S/C24H31F2IN4O7S/c1-35-8-5-30(6-9-36-2)39(33,34)31-7-10-37-18(14-31)15-38-22-12-16(25)11-21(23(22)24(28)32)29-20-4-3-17(27)13-19(20)26/h3-4,11-13,18,29H,5-10,14-15H2,1-2H3,(H2,28,32)
InChIKeyBUBFFJPXFQFJNZ-UHFFFAOYSA-N
MW684.50 g/mol
LogP2.33
Rot. Bonds14

About 2-[[4-[bis(2-methoxyethyl)sulfamoyl]morpholin-2-yl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide

2-[[4-[bis(2-methoxyethyl)sulfamoyl]morpholin-2-yl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 58145963) has the molecular formula C24H31F2IN4O7S and a molecular weight of 684.50 g/mol. Its IUPAC name is 2-[[4-[bis(2-methoxyethyl)sulfamoyl]morpholin-2-yl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound Name2-[[4-[bis(2-methoxyethyl)sulfamoyl]morpholin-2-yl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
PubChem CID58145963
Molecular FormulaC24H31F2IN4O7S
Molecular Weight684.50 g/mol
Exact Mass684.09
IUPAC Name2-[[4-[bis(2-methoxyethyl)sulfamoyl]morpholin-2-yl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
SMILESCOCCN(CCOC)S(=O)(=O)N1CCOC(COc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)C1
InChIInChI=1S/C24H31F2IN4O7S/c1-35-8-5-30(6-9-36-2)39(33,34)31-7-10-37-18(14-31)15-38-22-12-16(25)11-21(23(22)24(28)32)29-20-4-3-17(27)13-19(20)26/h3-4,11-13,18,29H,5-10,14-15H2,1-2H3,(H2,28,32)
InChIKeyBUBFFJPXFQFJNZ-UHFFFAOYSA-N
XLogP2.33
TPSA132.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide
CID 66919915
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide
CID 66909315
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(4-sulfamoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]benzamide
CID 127041604
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
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide
CID 58145897
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide
CID 46196196
[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
CID 150134423
3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid
CID 174217224
methyl 4-[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]anilino]-4-oxobutanoate
CID 46196200
5-iodo-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
CID 10007487
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methoxy]benzamide
CID 58145909

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(2-methoxyethyl)sulfamoyl]morpholin-2-yl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of 2-[[4-[bis(2-methoxyethyl)sulfamoyl]morpholin-2-yl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide (CID 58145963) is 2-[[4-[bis(2-methoxyethyl)sulfamoyl]morpholin-2-yl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for 2-[[4-[bis(2-methoxyethyl)sulfamoyl]morpholin-2-yl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for 2-[[4-[bis(2-methoxyethyl)sulfamoyl]morpholin-2-yl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide is COCCN(CCOC)S(=O)(=O)N1CCOC(COc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)C1.
What is the InChIKey of 2-[[4-[bis(2-methoxyethyl)sulfamoyl]morpholin-2-yl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is BUBFFJPXFQFJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2IN4O7S/c1-35-8-5-30(6-9-36-2)39(33,34)31-7-10-37-18(14-31)15-38-22-12-16(25)11-21(23(22)24(28)32)29-20-4-3-17(27)13-19(20)26/h3-4,11-13,18,29H,5-10,14-15H2,1-2H3,(H2,28,32).
What are the key properties of 2-[[4-[bis(2-methoxyethyl)sulfamoyl]morpholin-2-yl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
2-[[4-[bis(2-methoxyethyl)sulfamoyl]morpholin-2-yl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 684.50 g/mol, XLogP of 2.33, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(2-methoxyethyl)sulfamoyl]morpholin-2-yl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 58145963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).