4-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylanilino]-4-oxobut-2-enoic acid

C21H23N3O7S — CID 4868398

IUPAC4-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylanilino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)C=CC(=O)O)c2)cc1
InChIInChI=1S/C21H23N3O7S/c1-30-16-4-2-15(3-5-16)23-32(28,29)17-6-7-19(24-10-12-31-13-11-24)18(14-17)22-20(25)8-9-21(26)27/h2-9,14,23H,10-13H2,1H3,(H,22,25)(H,26,27)
InChIKeyXAIRLTVAUONBJX-UHFFFAOYSA-N
MW461.50 g/mol
LogP1.91
Rot. Bonds8

About 4-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylanilino]-4-oxobut-2-enoic acid

4-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylanilino]-4-oxobut-2-enoic acid (PubChem CID 4868398) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is 4-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylanilino]-4-oxobut-2-enoic acid
PubChem CID4868398
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Name4-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylanilino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)C=CC(=O)O)c2)cc1
InChIInChI=1S/C21H23N3O7S/c1-30-16-4-2-15(3-5-16)23-32(28,29)17-6-7-19(24-10-12-31-13-11-24)18(14-17)22-20(25)8-9-21(26)27/h2-9,14,23H,10-13H2,1H3,(H,22,25)(H,26,27)
InChIKeyXAIRLTVAUONBJX-UHFFFAOYSA-N
XLogP1.91
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-phenylurea
CID 4185237
N-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]pyridine-4-carboxamide
CID 4857237
1-(4-fluorophenyl)-N-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 4123479
N-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]thiophene-2-carboxamide
CID 4626135
(E)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 6219257
1-(2,3-dimethylphenyl)-3-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]thiourea
CID 3516620
N-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 5168482
N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-5-methylthiophene-2-carboxamide
CID 4834938
N-[[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]carbamothioyl]-4-methylbenzamide
CID 4246175
(2E,4E)-N-(2-morpholin-4-yl-5-piperidin-1-ylsulfonylphenyl)hexa-2,4-dienamide
CID 18287293
N-(4-methoxyphenyl)-1-(4-morpholin-4-yl-4-oxobutanoyl)-2,3-dihydroindole-5-sulfonamide
CID 53025542
methyl 2-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylanilino]-2-oxoacetate
CID 5113515

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylanilino]-4-oxobut-2-enoic acid (CID 4868398) is 4-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylanilino]-4-oxobut-2-enoic acid is COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)C=CC(=O)O)c2)cc1.
What is the InChIKey of 4-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylanilino]-4-oxobut-2-enoic acid?
The InChIKey is XAIRLTVAUONBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-30-16-4-2-15(3-5-16)23-32(28,29)17-6-7-19(24-10-12-31-13-11-24)18(14-17)22-20(25)8-9-21(26)27/h2-9,14,23H,10-13H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 4-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylanilino]-4-oxobut-2-enoic acid?
4-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylanilino]-4-oxobut-2-enoic acid has a molecular weight of 461.50 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 4868398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).