ethyl 4-[[4-(5-fluoro-2-methylanilino)-4-oxobutyl]sulfamoyl]benzoate

C20H23FN2O5S — CID 9211647

IUPACethyl 4-[[4-(5-fluoro-2-methylanilino)-4-oxobutyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCCCC(=O)Nc2cc(F)ccc2C)cc1
InChIInChI=1S/C20H23FN2O5S/c1-3-28-20(25)15-7-10-17(11-8-15)29(26,27)22-12-4-5-19(24)23-18-13-16(21)9-6-14(18)2/h6-11,13,22H,3-5,12H2,1-2H3,(H,23,24)
InChIKeyJVSZKWQAUAFECA-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.01
Rot. Bonds9

About ethyl 4-[[4-(5-fluoro-2-methylanilino)-4-oxobutyl]sulfamoyl]benzoate

ethyl 4-[[4-(5-fluoro-2-methylanilino)-4-oxobutyl]sulfamoyl]benzoate (PubChem CID 9211647) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is ethyl 4-[[4-(5-fluoro-2-methylanilino)-4-oxobutyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(5-fluoro-2-methylanilino)-4-oxobutyl]sulfamoyl]benzoate
PubChem CID9211647
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Nameethyl 4-[[4-(5-fluoro-2-methylanilino)-4-oxobutyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCCCC(=O)Nc2cc(F)ccc2C)cc1
InChIInChI=1S/C20H23FN2O5S/c1-3-28-20(25)15-7-10-17(11-8-15)29(26,27)22-12-4-5-19(24)23-18-13-16(21)9-6-14(18)2/h6-11,13,22H,3-5,12H2,1-2H3,(H,23,24)
InChIKeyJVSZKWQAUAFECA-UHFFFAOYSA-N
XLogP3.01
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-tert-butylphenyl)sulfonylamino]-N-(5-fluoro-2-methylphenyl)propanamide
CID 9211693
ethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate
CID 9336603
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828167
ethyl 4-[[2-(2-methylanilino)-2-oxoethyl]sulfamoyl]benzoate
CID 9342016
4-amino-N-(5-fluoro-2-methylphenyl)butanamide;hydrochloride
CID 119263253
N-(4-ethoxyphenyl)-4-[(4-fluorophenyl)sulfonylamino]butanamide
CID 9410697
ethyl 3-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 30272860
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553575
N-(5-fluoro-2-methylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30855362
methyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate
CID 9495078
4-fluoro-N-(4-hydrazinyl-4-oxobutyl)benzenesulfonamide
CID 135347429
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828442

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(5-fluoro-2-methylanilino)-4-oxobutyl]sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[[4-(5-fluoro-2-methylanilino)-4-oxobutyl]sulfamoyl]benzoate (CID 9211647) is ethyl 4-[[4-(5-fluoro-2-methylanilino)-4-oxobutyl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[4-(5-fluoro-2-methylanilino)-4-oxobutyl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[[4-(5-fluoro-2-methylanilino)-4-oxobutyl]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NCCCC(=O)Nc2cc(F)ccc2C)cc1.
What is the InChIKey of ethyl 4-[[4-(5-fluoro-2-methylanilino)-4-oxobutyl]sulfamoyl]benzoate?
The InChIKey is JVSZKWQAUAFECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-3-28-20(25)15-7-10-17(11-8-15)29(26,27)22-12-4-5-19(24)23-18-13-16(21)9-6-14(18)2/h6-11,13,22H,3-5,12H2,1-2H3,(H,23,24).
What are the key properties of ethyl 4-[[4-(5-fluoro-2-methylanilino)-4-oxobutyl]sulfamoyl]benzoate?
ethyl 4-[[4-(5-fluoro-2-methylanilino)-4-oxobutyl]sulfamoyl]benzoate has a molecular weight of 422.48 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(5-fluoro-2-methylanilino)-4-oxobutyl]sulfamoyl]benzoate is sourced from PubChem (CID 9211647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).