N-(3,5-dimethoxyphenyl)-2-[6-(dimethylsulfamoyl)-4-methyl-3-oxo-1,4-benzothiazin-2-yl]acetamide

C21H25N3O6S2 — CID 50794218

IUPACN-(3,5-dimethoxyphenyl)-2-[6-(dimethylsulfamoyl)-4-methyl-3-oxo-1,4-benzothiazin-2-yl]acetamide
SMILESCOc1cc(NC(=O)CC2Sc3ccc(S(=O)(=O)N(C)C)cc3N(C)C2=O)cc(OC)c1
InChIInChI=1S/C21H25N3O6S2/c1-23(2)32(27,28)16-6-7-18-17(11-16)24(3)21(26)19(31-18)12-20(25)22-13-8-14(29-4)10-15(9-13)30-5/h6-11,19H,12H2,1-5H3,(H,22,25)
InChIKeyYTASFSXUNZYGKA-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.42
Rot. Bonds7

About N-(3,5-dimethoxyphenyl)-2-[6-(dimethylsulfamoyl)-4-methyl-3-oxo-1,4-benzothiazin-2-yl]acetamide

N-(3,5-dimethoxyphenyl)-2-[6-(dimethylsulfamoyl)-4-methyl-3-oxo-1,4-benzothiazin-2-yl]acetamide (PubChem CID 50794218) has the molecular formula C21H25N3O6S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[6-(dimethylsulfamoyl)-4-methyl-3-oxo-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-[6-(dimethylsulfamoyl)-4-methyl-3-oxo-1,4-benzothiazin-2-yl]acetamide
PubChem CID50794218
Molecular FormulaC21H25N3O6S2
Molecular Weight479.58 g/mol
Exact Mass479.12
IUPAC NameN-(3,5-dimethoxyphenyl)-2-[6-(dimethylsulfamoyl)-4-methyl-3-oxo-1,4-benzothiazin-2-yl]acetamide
SMILESCOc1cc(NC(=O)CC2Sc3ccc(S(=O)(=O)N(C)C)cc3N(C)C2=O)cc(OC)c1
InChIInChI=1S/C21H25N3O6S2/c1-23(2)32(27,28)16-6-7-18-17(11-16)24(3)21(26)19(31-18)12-20(25)22-13-8-14(29-4)10-15(9-13)30-5/h6-11,19H,12H2,1-5H3,(H,22,25)
InChIKeyYTASFSXUNZYGKA-UHFFFAOYSA-N
XLogP2.42
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[6-(dimethylsulfamoyl)-4-methyl-3-oxo-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[6-(dimethylsulfamoyl)-4-methyl-3-oxo-1,4-benzothiazin-2-yl]acetamide (CID 50794218) is N-(3,5-dimethoxyphenyl)-2-[6-(dimethylsulfamoyl)-4-methyl-3-oxo-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[6-(dimethylsulfamoyl)-4-methyl-3-oxo-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[6-(dimethylsulfamoyl)-4-methyl-3-oxo-1,4-benzothiazin-2-yl]acetamide is COc1cc(NC(=O)CC2Sc3ccc(S(=O)(=O)N(C)C)cc3N(C)C2=O)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[6-(dimethylsulfamoyl)-4-methyl-3-oxo-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is YTASFSXUNZYGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S2/c1-23(2)32(27,28)16-6-7-18-17(11-16)24(3)21(26)19(31-18)12-20(25)22-13-8-14(29-4)10-15(9-13)30-5/h6-11,19H,12H2,1-5H3,(H,22,25).
What are the key properties of N-(3,5-dimethoxyphenyl)-2-[6-(dimethylsulfamoyl)-4-methyl-3-oxo-1,4-benzothiazin-2-yl]acetamide?
N-(3,5-dimethoxyphenyl)-2-[6-(dimethylsulfamoyl)-4-methyl-3-oxo-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 479.58 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-[6-(dimethylsulfamoyl)-4-methyl-3-oxo-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 50794218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).