ethyl 3-[4-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropanoate

C18H20N2O5S — CID 17097503

IUPACethyl 3-[4-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C18H20N2O5S/c1-3-25-18(22)13-17(21)19-14-9-11-16(12-10-14)26(23,24)20(2)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,19,21)
InChIKeyPOTHDCAGKAJEDL-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.40
Rot. Bonds7

About ethyl 3-[4-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropanoate

ethyl 3-[4-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropanoate (PubChem CID 17097503) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is ethyl 3-[4-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropanoate
PubChem CID17097503
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Nameethyl 3-[4-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C18H20N2O5S/c1-3-25-18(22)13-17(21)19-14-9-11-16(12-10-14)26(23,24)20(2)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,19,21)
InChIKeyPOTHDCAGKAJEDL-UHFFFAOYSA-N
XLogP2.40
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-anilino-3-oxopropanoate
CID 3016808
N-[4-[methyl(phenyl)sulfamoyl]phenyl]octanamide
CID 4958602
2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 4923224
ethyl 3-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-3-oxopropanoate
CID 17097504
benzyl N-[4-[methyl(phenyl)sulfamoyl]phenyl]carbamate
CID 4935758
ethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate
CID 17097498
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] propanoate
CID 7851108
2-[4-[benzenesulfonyl(methyl)amino]phenyl]-N-(4-methylphenyl)acetamide
CID 100787567
4-methyl-N-[4-[methyl(phenyl)sulfamoyl]phenyl]benzamide
CID 1226832
2-[4-[[2-[4-[benzenesulfonyl(methyl)amino]phenyl]acetyl]amino]phenyl]acetamide
CID 100787401
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(4-methylphenyl)acetamide
CID 17247012
ethyl 2-[3-[methyl(phenyl)sulfamoyl]phenoxy]acetate
CID 140968028

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropanoate (CID 17097503) is ethyl 3-[4-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1.
What is the InChIKey of ethyl 3-[4-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropanoate?
The InChIKey is POTHDCAGKAJEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-3-25-18(22)13-17(21)19-14-9-11-16(12-10-14)26(23,24)20(2)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,19,21).
What are the key properties of ethyl 3-[4-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropanoate?
ethyl 3-[4-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropanoate has a molecular weight of 376.43 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropanoate is sourced from PubChem (CID 17097503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).