[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C20H20ClN3O6S2 — CID 3459531

IUPAC[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CC2Sc3ccccc3NC2=O)ccc1Cl
InChIInChI=1S/C20H20ClN3O6S2/c1-24(2)32(28,29)17-9-12(7-8-13(17)21)22-18(25)11-30-19(26)10-16-20(27)23-14-5-3-4-6-15(14)31-16/h3-9,16H,10-11H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyZRWUYGINWOHPKZ-UHFFFAOYSA-N
MW497.98 g/mol
LogP2.58
Rot. Bonds7

About [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 3459531) has the molecular formula C20H20ClN3O6S2 and a molecular weight of 497.98 g/mol. Its IUPAC name is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID3459531
Molecular FormulaC20H20ClN3O6S2
Molecular Weight497.98 g/mol
Exact Mass497.05
IUPAC Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CC2Sc3ccccc3NC2=O)ccc1Cl
InChIInChI=1S/C20H20ClN3O6S2/c1-24(2)32(28,29)17-9-12(7-8-13(17)21)22-18(25)11-30-19(26)10-16-20(27)23-14-5-3-4-6-15(14)31-16/h3-9,16H,10-11H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyZRWUYGINWOHPKZ-UHFFFAOYSA-N
XLogP2.58
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 3459531) is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CC2Sc3ccccc3NC2=O)ccc1Cl.
What is the InChIKey of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is ZRWUYGINWOHPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O6S2/c1-24(2)32(28,29)17-9-12(7-8-13(17)21)22-18(25)11-30-19(26)10-16-20(27)23-14-5-3-4-6-15(14)31-16/h3-9,16H,10-11H2,1-2H3,(H,22,25)(H,23,27).
What are the key properties of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 497.98 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 3459531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).