[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxochromene-3-carboxylate

C22H22N2O7S — CID 2366109

IUPAC[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C22H22N2O7S/c1-3-24(4-2)32(28,29)17-11-9-16(10-12-17)23-20(25)14-30-21(26)18-13-15-7-5-6-8-19(15)31-22(18)27/h5-13H,3-4,14H2,1-2H3,(H,23,25)
InChIKeyQEJJFCOUGPBCLR-UHFFFAOYSA-N
MW458.49 g/mol
LogP2.62
Rot. Bonds8

About [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxochromene-3-carboxylate

[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 2366109) has the molecular formula C22H22N2O7S and a molecular weight of 458.49 g/mol. Its IUPAC name is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID2366109
Molecular FormulaC22H22N2O7S
Molecular Weight458.49 g/mol
Exact Mass458.11
IUPAC Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C22H22N2O7S/c1-3-24(4-2)32(28,29)17-11-9-16(10-12-17)23-20(25)14-30-21(26)18-13-15-7-5-6-8-19(15)31-22(18)27/h5-13H,3-4,14H2,1-2H3,(H,23,25)
InChIKeyQEJJFCOUGPBCLR-UHFFFAOYSA-N
XLogP2.62
TPSA122.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3978128
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-oxochromene-3-carboxylate
CID 7785472
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate
CID 2624031
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2416616
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2358570
[2-(3-methoxyanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785630
(2-anilino-2-oxoethyl) 4-(diethylsulfamoyl)benzoate
CID 2557673
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7752429
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2488667
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519907
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510257

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 2366109) is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxochromene-3-carboxylate is CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is QEJJFCOUGPBCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7S/c1-3-24(4-2)32(28,29)17-11-9-16(10-12-17)23-20(25)14-30-21(26)18-13-15-7-5-6-8-19(15)31-22(18)27/h5-13H,3-4,14H2,1-2H3,(H,23,25).
What are the key properties of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 2366109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).