[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate

C21H23FN2O5S2 — CID 16530052

IUPAC[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCSc3ccccc32)ccc1F
InChIInChI=1S/C21H23FN2O5S2/c1-3-23(4-2)31(27,28)19-13-15(9-10-16(19)22)21(26)29-14-20(25)24-11-12-30-18-8-6-5-7-17(18)24/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyWGEXOXWPHTWHKT-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.15
Rot. Bonds7

About [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate

[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate (PubChem CID 16530052) has the molecular formula C21H23FN2O5S2 and a molecular weight of 466.56 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
PubChem CID16530052
Molecular FormulaC21H23FN2O5S2
Molecular Weight466.56 g/mol
Exact Mass466.10
IUPAC Name[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCSc3ccccc32)ccc1F
InChIInChI=1S/C21H23FN2O5S2/c1-3-23(4-2)31(27,28)19-13-15(9-10-16(19)22)21(26)29-14-20(25)24-11-12-30-18-8-6-5-7-17(18)24/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyWGEXOXWPHTWHKT-UHFFFAOYSA-N
XLogP3.15
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate
CID 16524084
(2-morpholin-4-yl-2-oxoethyl) 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16530031
[2-(dimethylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529926
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501369
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 16521968
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521682
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55398929
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16530056
5-(3,4-dihydro-2H-quinoline-1-carbonyl)-N,N-diethyl-2-fluorobenzenesulfonamide
CID 51147460
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55398744
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 31150408
[2-(4-chloroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55316038

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate (CID 16530052) is [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCSc3ccccc32)ccc1F.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
The InChIKey is WGEXOXWPHTWHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5S2/c1-3-23(4-2)31(27,28)19-13-15(9-10-16(19)22)21(26)29-14-20(25)24-11-12-30-18-8-6-5-7-17(18)24/h5-10,13H,3-4,11-12,14H2,1-2H3.
What are the key properties of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate has a molecular weight of 466.56 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate is sourced from PubChem (CID 16530052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).