N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

C20H20F3N3O4S2 — CID 46700227

IUPACN-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCN(C)S(=O)(=O)c1ccccc1CNC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C20H20F3N3O4S2/c1-26(2)32(29,30)17-6-4-3-5-12(17)11-24-18(27)10-16-19(28)25-14-9-13(20(21,22)23)7-8-15(14)31-16/h3-9,16H,10-11H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyWVUWRPUPWFMZQH-UHFFFAOYSA-N
MW487.53 g/mol
LogP3.08
Rot. Bonds6

About N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 46700227) has the molecular formula C20H20F3N3O4S2 and a molecular weight of 487.53 g/mol. Its IUPAC name is N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID46700227
Molecular FormulaC20H20F3N3O4S2
Molecular Weight487.53 g/mol
Exact Mass487.08
IUPAC NameN-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCN(C)S(=O)(=O)c1ccccc1CNC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C20H20F3N3O4S2/c1-26(2)32(29,30)17-6-4-3-5-12(17)11-24-18(27)10-16-19(28)25-14-9-13(20(21,22)23)7-8-15(14)31-16/h3-9,16H,10-11H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyWVUWRPUPWFMZQH-UHFFFAOYSA-N
XLogP3.08
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2242125
methyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]acetate
CID 41037179
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide
CID 2973220
N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46452184
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-prop-2-enylacetamide
CID 7455836
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 95215568
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 1177891
N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1163948
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971
N-(2-chlorophenyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1016005
N-(2-methoxyphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1112331
N-(2-methoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2859533

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (CID 46700227) is N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is CN(C)S(=O)(=O)c1ccccc1CNC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O.
What is the InChIKey of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is WVUWRPUPWFMZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4S2/c1-26(2)32(29,30)17-6-4-3-5-12(17)11-24-18(27)10-16-19(28)25-14-9-13(20(21,22)23)7-8-15(14)31-16/h3-9,16H,10-11H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 487.53 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 46700227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).