N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide

C23H21N3O4S — CID 22589408

IUPACN-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
SMILESCc1ccc(N2C(=O)N(CC(=O)NCc3ccccc3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H21N3O4S/c1-17-11-13-19(14-12-17)26-23(28)25(20-9-5-6-10-21(20)31(26,29)30)16-22(27)24-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,24,27)
InChIKeyHUKNVCKBWLGFNL-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.45
Rot. Bonds5

About N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide

N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide (PubChem CID 22589408) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
PubChem CID22589408
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
SMILESCc1ccc(N2C(=O)N(CC(=O)NCc3ccccc3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H21N3O4S/c1-17-11-13-19(14-12-17)26-23(28)25(20-9-5-6-10-21(20)31(26,29)30)16-22(27)24-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,24,27)
InChIKeyHUKNVCKBWLGFNL-UHFFFAOYSA-N
XLogP3.45
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide?
The IUPAC name of N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide (CID 22589408) is N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide?
The canonical SMILES for N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide is Cc1ccc(N2C(=O)N(CC(=O)NCc3ccccc3)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide?
The InChIKey is HUKNVCKBWLGFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-17-11-13-19(14-12-17)26-23(28)25(20-9-5-6-10-21(20)31(26,29)30)16-22(27)24-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,24,27).
What are the key properties of N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide?
N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide has a molecular weight of 435.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide is sourced from PubChem (CID 22589408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).