N-(4-phenylmethoxyphenyl)-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide

C22H19N3O5S — CID 71904794

IUPACN-(4-phenylmethoxyphenyl)-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide
SMILESO=C(CN1NS(=O)(=O)c2ccccc2C1=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H19N3O5S/c26-21(14-25-22(27)19-8-4-5-9-20(19)31(28,29)24-25)23-17-10-12-18(13-11-17)30-15-16-6-2-1-3-7-16/h1-13,24H,14-15H2,(H,23,26)
InChIKeyYHUWULPRFTXWAR-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.55
Rot. Bonds6

About N-(4-phenylmethoxyphenyl)-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide

N-(4-phenylmethoxyphenyl)-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide (PubChem CID 71904794) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is N-(4-phenylmethoxyphenyl)-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-phenylmethoxyphenyl)-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide
PubChem CID71904794
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC NameN-(4-phenylmethoxyphenyl)-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide
SMILESO=C(CN1NS(=O)(=O)c2ccccc2C1=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H19N3O5S/c26-21(14-25-22(27)19-8-4-5-9-20(19)31(28,29)24-25)23-17-10-12-18(13-11-17)30-15-16-6-2-1-3-7-16/h1-13,24H,14-15H2,(H,23,26)
InChIKeyYHUWULPRFTXWAR-UHFFFAOYSA-N
XLogP2.55
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylidene-3-oxoisoindol-2-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 17492143
2-[(1R,5S)-2,4-dioxo-3-azabicyclo[3.2.0]heptan-3-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 166251748
2-(2,5-dioxoimidazolidin-1-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 110686797
N-(5-methylhexan-2-yl)-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide
CID 75413169
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 7182004
2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 98367090
2-[5-(phenoxymethyl)tetrazol-2-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 8868304
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 4857041
methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate
CID 28638020
2-(4-aminopiperidin-1-yl)-N-(4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 119907132
2-(1,4-diazepan-1-yl)-N-(4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 119905944
N-(4-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 847960

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylmethoxyphenyl)-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide?
The IUPAC name of N-(4-phenylmethoxyphenyl)-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide (CID 71904794) is N-(4-phenylmethoxyphenyl)-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide.
What is the SMILES notation for N-(4-phenylmethoxyphenyl)-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide?
The canonical SMILES for N-(4-phenylmethoxyphenyl)-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide is O=C(CN1NS(=O)(=O)c2ccccc2C1=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-(4-phenylmethoxyphenyl)-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide?
The InChIKey is YHUWULPRFTXWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c26-21(14-25-22(27)19-8-4-5-9-20(19)31(28,29)24-25)23-17-10-12-18(13-11-17)30-15-16-6-2-1-3-7-16/h1-13,24H,14-15H2,(H,23,26).
What are the key properties of N-(4-phenylmethoxyphenyl)-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide?
N-(4-phenylmethoxyphenyl)-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide has a molecular weight of 437.48 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylmethoxyphenyl)-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide is sourced from PubChem (CID 71904794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).