methyl 2-[6-[(2,5-diethoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate

C21H24N2O7S2 — CID 20917582

IUPACmethyl 2-[6-[(2,5-diethoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate
SMILESCCOc1ccc(OCC)c(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)OC)C(=O)CS3)c1
InChIInChI=1S/C21H24N2O7S2/c1-4-29-14-6-8-18(30-5-2)16(10-14)22-32(26,27)15-7-9-19-17(11-15)23(12-21(25)28-3)20(24)13-31-19/h6-11,22H,4-5,12-13H2,1-3H3
InChIKeyYMLUHUYWINELKY-UHFFFAOYSA-N
MW480.56 g/mol
LogP2.90
Rot. Bonds9

About methyl 2-[6-[(2,5-diethoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate

methyl 2-[6-[(2,5-diethoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate (PubChem CID 20917582) has the molecular formula C21H24N2O7S2 and a molecular weight of 480.56 g/mol. Its IUPAC name is methyl 2-[6-[(2,5-diethoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[(2,5-diethoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate
PubChem CID20917582
Molecular FormulaC21H24N2O7S2
Molecular Weight480.56 g/mol
Exact Mass480.10
IUPAC Namemethyl 2-[6-[(2,5-diethoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate
SMILESCCOc1ccc(OCC)c(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)OC)C(=O)CS3)c1
InChIInChI=1S/C21H24N2O7S2/c1-4-29-14-6-8-18(30-5-2)16(10-14)22-32(26,27)15-7-9-19-17(11-15)23(12-21(25)28-3)20(24)13-31-19/h6-11,22H,4-5,12-13H2,1-3H3
InChIKeyYMLUHUYWINELKY-UHFFFAOYSA-N
XLogP2.90
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[6-[(2,5-diethoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-[(3-methoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 20917528
5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083633
methyl 2-[3-oxo-6-(pyridin-2-ylsulfamoyl)-1,4-benzothiazin-4-yl]acetate
CID 20917588
methyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 20917549
N-(2,5-diethoxyphenyl)-4-iodobenzenesulfonamide
CID 3792893
1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-5-sulfonamide
CID 15996803
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 46372416
N-(2,5-diethoxyphenyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 46807478
1-(cyclobutanecarbonyl)-N-(2,5-diethoxyphenyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 20911711
N-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777337
2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N,N-bis(2-methylpropyl)acetamide
CID 122175922
5-bromo-N-(2,5-diethoxyphenyl)thiophene-2-sulfonamide
CID 3868034

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(2,5-diethoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate?
The IUPAC name of methyl 2-[6-[(2,5-diethoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate (CID 20917582) is methyl 2-[6-[(2,5-diethoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-[(2,5-diethoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate?
The canonical SMILES for methyl 2-[6-[(2,5-diethoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate is CCOc1ccc(OCC)c(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)OC)C(=O)CS3)c1.
What is the InChIKey of methyl 2-[6-[(2,5-diethoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate?
The InChIKey is YMLUHUYWINELKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S2/c1-4-29-14-6-8-18(30-5-2)16(10-14)22-32(26,27)15-7-9-19-17(11-15)23(12-21(25)28-3)20(24)13-31-19/h6-11,22H,4-5,12-13H2,1-3H3.
What are the key properties of methyl 2-[6-[(2,5-diethoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate?
methyl 2-[6-[(2,5-diethoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate has a molecular weight of 480.56 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(2,5-diethoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate is sourced from PubChem (CID 20917582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).