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

C21H23N3O6S2 — CID 16507756

IUPAC[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCc1ccc(NC(=O)COC(=O)CC2Sc3ccccc3NC2=O)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H23N3O6S2/c1-13-8-9-14(10-18(13)32(28,29)24(2)3)22-19(25)12-30-20(26)11-17-21(27)23-15-6-4-5-7-16(15)31-17/h4-10,17H,11-12H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyQMGVIBBKRIFVEF-UHFFFAOYSA-N
MW477.56 g/mol
LogP2.23
Rot. Bonds7

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

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 16507756) has the molecular formula C21H23N3O6S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID16507756
Molecular FormulaC21H23N3O6S2
Molecular Weight477.56 g/mol
Exact Mass477.10
IUPAC Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCc1ccc(NC(=O)COC(=O)CC2Sc3ccccc3NC2=O)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H23N3O6S2/c1-13-8-9-14(10-18(13)32(28,29)24(2)3)22-19(25)12-30-20(26)11-17-21(27)23-15-6-4-5-7-16(15)31-17/h4-10,17H,11-12H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyQMGVIBBKRIFVEF-UHFFFAOYSA-N
XLogP2.23
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate with MolForge

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Related Compounds

[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 3658108
3-(benzenesulfonyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 4966347
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16496008
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 24981951
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 25162872
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 3459531
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 4030942
2-(2,5-dimethylphenyl)sulfanyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 4827661
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-4-phenylsulfanylbutanamide
CID 4880562
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 5185901
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-phenylsulfanylacetamide
CID 9292360
ethyl 1-[(3-hydroxy-2H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate
CID 22550005

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 16507756) is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is Cc1ccc(NC(=O)COC(=O)CC2Sc3ccccc3NC2=O)cc1S(=O)(=O)N(C)C.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is QMGVIBBKRIFVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S2/c1-13-8-9-14(10-18(13)32(28,29)24(2)3)22-19(25)12-30-20(26)11-17-21(27)23-15-6-4-5-7-16(15)31-17/h4-10,17H,11-12H2,1-3H3,(H,22,25)(H,23,27).
What are the key properties of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 477.56 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 16507756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).