[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C20H21N3O6S2 — CID 4840997

IUPAC[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C20H21N3O6S2/c1-12-4-6-14(31(27,28)23(2)3)9-15(12)21-18(24)10-29-20(26)13-5-7-17-16(8-13)22-19(25)11-30-17/h4-9H,10-11H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyRLWFTZZYRRWERH-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.09
Rot. Bonds6

About [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 4840997) has the molecular formula C20H21N3O6S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID4840997
Molecular FormulaC20H21N3O6S2
Molecular Weight463.54 g/mol
Exact Mass463.09
IUPAC Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C20H21N3O6S2/c1-12-4-6-14(31(27,28)23(2)3)9-15(12)21-18(24)10-29-20(26)13-5-7-17-16(8-13)22-19(25)11-30-17/h4-9H,10-11H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyRLWFTZZYRRWERH-UHFFFAOYSA-N
XLogP2.09
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate with MolForge

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Related Compounds

[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16287066
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate
CID 2079073
[2-(2-Methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2126292
4-(Propylsulfonyl)benzyl 3-(isobutyrylamino)benzoate
CID 2215875
[2-(2,3-Dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557091
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylbenzoate
CID 3473129
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 3580644
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzoate
CID 3590788
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 4225125
[2-(2-Methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4407278
[2-Oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-ethylsulfinylbenzoate
CID 4848833
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 4853651

Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 4840997) is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is RLWFTZZYRRWERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S2/c1-12-4-6-14(31(27,28)23(2)3)9-15(12)21-18(24)10-29-20(26)13-5-7-17-16(8-13)22-19(25)11-30-17/h4-9H,10-11H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 4840997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).