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

C18H19N3O5S — CID 75401858

IUPACN-[2-(3-methylphenoxy)ethyl]-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide
SMILESCc1cccc(OCCNC(=O)CN2NS(=O)(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H19N3O5S/c1-13-5-4-6-14(11-13)26-10-9-19-17(22)12-21-18(23)15-7-2-3-8-16(15)27(24,25)20-21/h2-8,11,20H,9-10,12H2,1H3,(H,19,22)
InChIKeyHYLBWDWOYMPYSY-UHFFFAOYSA-N
MW389.43 g/mol
LogP0.84
Rot. Bonds6

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

N-[2-(3-methylphenoxy)ethyl]-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide (PubChem CID 75401858) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethyl]-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethyl]-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide
PubChem CID75401858
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC NameN-[2-(3-methylphenoxy)ethyl]-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide
SMILESCc1cccc(OCCNC(=O)CN2NS(=O)(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H19N3O5S/c1-13-5-4-6-14(11-13)26-10-9-19-17(22)12-21-18(23)15-7-2-3-8-16(15)27(24,25)20-21/h2-8,11,20H,9-10,12H2,1H3,(H,19,22)
InChIKeyHYLBWDWOYMPYSY-UHFFFAOYSA-N
XLogP0.84
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethoxypropyl)-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide
CID 9103756
N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 19171375
2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 25018867
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 55578058
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 47014235
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
3-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9204419
2-(4-methyl-2-oxo-1-pyridinyl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 71968867
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
N-(2-methoxyethyl)-2-[2-(3-methylphenoxy)ethylamino]acetamide
CID 54940682
4-(3,4-dimethylphenyl)-N-[2-(3-methylphenoxy)ethyl]-4-oxobutanamide
CID 9224216
N-[3-(3-methylphenoxy)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24533415

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenoxy)ethyl]-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide?
The IUPAC name of N-[2-(3-methylphenoxy)ethyl]-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide (CID 75401858) is N-[2-(3-methylphenoxy)ethyl]-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethyl]-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide?
The canonical SMILES for N-[2-(3-methylphenoxy)ethyl]-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide is Cc1cccc(OCCNC(=O)CN2NS(=O)(=O)c3ccccc3C2=O)c1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethyl]-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide?
The InChIKey is HYLBWDWOYMPYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-13-5-4-6-14(11-13)26-10-9-19-17(22)12-21-18(23)15-7-2-3-8-16(15)27(24,25)20-21/h2-8,11,20H,9-10,12H2,1H3,(H,19,22).
What are the key properties of N-[2-(3-methylphenoxy)ethyl]-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide?
N-[2-(3-methylphenoxy)ethyl]-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide has a molecular weight of 389.43 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethyl]-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide is sourced from PubChem (CID 75401858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).