[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C21H23N3O6S2 — CID 16506093

IUPAC[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C21H23N3O6S2/c1-3-24(4-2)32(28,29)16-8-6-15(7-9-16)22-19(25)12-30-21(27)14-5-10-18-17(11-14)23-20(26)13-31-18/h5-11H,3-4,12-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyOOTQOZHVRMEZDF-UHFFFAOYSA-N
MW477.56 g/mol
LogP2.56
Rot. Bonds8

About [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 16506093) has the molecular formula C21H23N3O6S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID16506093
Molecular FormulaC21H23N3O6S2
Molecular Weight477.56 g/mol
Exact Mass477.10
IUPAC Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C21H23N3O6S2/c1-3-24(4-2)32(28,29)16-8-6-15(7-9-16)22-19(25)12-30-21(27)14-5-10-18-17(11-14)23-20(26)13-31-18/h5-11H,3-4,12-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyOOTQOZHVRMEZDF-UHFFFAOYSA-N
XLogP2.56
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506095
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 2536454
[2-(3-acetylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506067
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292002
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 55314654
(2-anilino-2-oxoethyl) 4-(diethylsulfamoyl)benzoate
CID 2557673
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292162
butyl 4-[[2-[4-(diethylsulfamoyl)benzoyl]oxyacetyl]amino]benzoate
CID 55314415
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563145
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505925
[2-(2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292138
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239019

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 16506093) is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)cc1.
What is the InChIKey of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is OOTQOZHVRMEZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S2/c1-3-24(4-2)32(28,29)16-8-6-15(7-9-16)22-19(25)12-30-21(27)14-5-10-18-17(11-14)23-20(26)13-31-18/h5-11H,3-4,12-13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 16506093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).