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

C22H27N3O4S — CID 22588999

IUPAC2-[2-(4-ethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(3-methylbutyl)acetamide
SMILESCCc1ccc(N2C(=O)N(CC(=O)NCCC(C)C)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C22H27N3O4S/c1-4-17-9-11-18(12-10-17)25-22(27)24(15-21(26)23-14-13-16(2)3)19-7-5-6-8-20(19)30(25,28)29/h5-12,16H,4,13-15H2,1-3H3,(H,23,26)
InChIKeyPCIGOWNVAPSXME-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.55
Rot. Bonds7

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

2-[2-(4-ethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(3-methylbutyl)acetamide (PubChem CID 22588999) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[2-(4-ethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-ethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(3-methylbutyl)acetamide
PubChem CID22588999
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-[2-(4-ethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(3-methylbutyl)acetamide
SMILESCCc1ccc(N2C(=O)N(CC(=O)NCCC(C)C)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C22H27N3O4S/c1-4-17-9-11-18(12-10-17)25-22(27)24(15-21(26)23-14-13-16(2)3)19-7-5-6-8-20(19)30(25,28)29/h5-12,16H,4,13-15H2,1-3H3,(H,23,26)
InChIKeyPCIGOWNVAPSXME-UHFFFAOYSA-N
XLogP3.55
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[2-(4-ethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(3-methylbutyl)acetamide (CID 22588999) is 2-[2-(4-ethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[2-(4-ethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[2-(4-ethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(3-methylbutyl)acetamide is CCc1ccc(N2C(=O)N(CC(=O)NCCC(C)C)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-[2-(4-ethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(3-methylbutyl)acetamide?
The InChIKey is PCIGOWNVAPSXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-4-17-9-11-18(12-10-17)25-22(27)24(15-21(26)23-14-13-16(2)3)19-7-5-6-8-20(19)30(25,28)29/h5-12,16H,4,13-15H2,1-3H3,(H,23,26).
What are the key properties of 2-[2-(4-ethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(3-methylbutyl)acetamide?
2-[2-(4-ethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 429.54 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 22588999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).