N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide

C21H25N3O5S — CID 22588995

IUPACN,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
SMILESCCN(CC)C(=O)CN1C(=O)N(Cc2ccc(OC)cc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C21H25N3O5S/c1-4-22(5-2)20(25)15-23-18-8-6-7-9-19(18)30(27,28)24(21(23)26)14-16-10-12-17(29-3)13-11-16/h6-13H,4-5,14-15H2,1-3H3
InChIKeyYMRIEHUBILLBNW-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.69
Rot. Bonds7

About N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide

N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide (PubChem CID 22588995) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
PubChem CID22588995
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
SMILESCCN(CC)C(=O)CN1C(=O)N(Cc2ccc(OC)cc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C21H25N3O5S/c1-4-22(5-2)20(25)15-23-18-8-6-7-9-19(18)30(27,28)24(21(23)26)14-16-10-12-17(29-3)13-11-16/h6-13H,4-5,14-15H2,1-3H3
InChIKeyYMRIEHUBILLBNW-UHFFFAOYSA-N
XLogP2.69
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide (CID 22588995) is N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide is CCN(CC)C(=O)CN1C(=O)N(Cc2ccc(OC)cc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide?
The InChIKey is YMRIEHUBILLBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-4-22(5-2)20(25)15-23-18-8-6-7-9-19(18)30(27,28)24(21(23)26)14-16-10-12-17(29-3)13-11-16/h6-13H,4-5,14-15H2,1-3H3.
What are the key properties of N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide?
N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide has a molecular weight of 431.51 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide is sourced from PubChem (CID 22588995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).