[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate

C20H20N2O5S — CID 8006710

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H20N2O5S/c1-4-10-21-28(25,26)18-7-5-6-16(12-18)20(24)27-13-19(23)22-17-9-8-14(2)15(3)11-17/h1,5-9,11-12,21H,10,13H2,2-3H3,(H,22,23)
InChIKeyVYFXIYDXJXCDFV-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.01
Rot. Bonds7

About [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate

[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate (PubChem CID 8006710) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
PubChem CID8006710
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H20N2O5S/c1-4-10-21-28(25,26)18-7-5-6-16(12-18)20(24)27-13-19(23)22-17-9-8-14(2)15(3)11-17/h1,5-9,11-12,21H,10,13H2,2-3H3,(H,22,23)
InChIKeyVYFXIYDXJXCDFV-UHFFFAOYSA-N
XLogP2.01
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851731
3-O-[2-(3,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860616
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851740
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate
CID 9330273
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582184
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973703
N-(3-chloro-4-methylphenyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 27005856
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607747
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7536863
[2-(2-methylanilino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7537038
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 55313269
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607600

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate (CID 8006710) is [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate is C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)c(C)c2)c1.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate?
The InChIKey is VYFXIYDXJXCDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-4-10-21-28(25,26)18-7-5-6-16(12-18)20(24)27-13-19(23)22-17-9-8-14(2)15(3)11-17/h1,5-9,11-12,21H,10,13H2,2-3H3,(H,22,23).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate has a molecular weight of 400.46 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate is sourced from PubChem (CID 8006710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).