N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide

C21H25N3O5S — CID 18590895

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)CC2=NS(=O)(=O)c3ccccc3N2)cc1OCC
InChIInChI=1S/C21H25N3O5S/c1-3-28-17-10-9-15(13-18(17)29-4-2)11-12-22-21(25)14-20-23-16-7-5-6-8-19(16)30(26,27)24-20/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyBVYIYUYLHUEKBF-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.75
Rot. Bonds9

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide (PubChem CID 18590895) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
PubChem CID18590895
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)CC2=NS(=O)(=O)c3ccccc3N2)cc1OCC
InChIInChI=1S/C21H25N3O5S/c1-3-28-17-10-9-15(13-18(17)29-4-2)11-12-22-21(25)14-20-23-16-7-5-6-8-19(16)30(26,27)24-20/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyBVYIYUYLHUEKBF-UHFFFAOYSA-N
XLogP2.75
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
CID 92715060
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide
CID 3417083
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide
CID 22588521
4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-(2-phenylethyl)butanamide
CID 126479089
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-fluorophenyl)acetamide
CID 26120183
4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-N-(3-methoxypropyl)butanamide
CID 15996356
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 1273844
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
2-chloro-N-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]benzamide
CID 9474002
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 19177361
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)urea
CID 108871526
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 7758203

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide (CID 18590895) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide is CCOc1ccc(CCNC(=O)CC2=NS(=O)(=O)c3ccccc3N2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide?
The InChIKey is BVYIYUYLHUEKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-3-28-17-10-9-15(13-18(17)29-4-2)11-12-22-21(25)14-20-23-16-7-5-6-8-19(16)30(26,27)24-20/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide has a molecular weight of 431.51 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide is sourced from PubChem (CID 18590895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).