N-[3-ethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-4-methoxybenzamide

C21H25N3O4S — CID 83281586

IUPACN-[3-ethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-4-methoxybenzamide
SMILESCCC1=NS(=O)(=O)c2cc(NC(=O)c3ccc(OC)cc3)ccc2N1CC(C)C
InChIInChI=1S/C21H25N3O4S/c1-5-20-23-29(26,27)19-12-16(8-11-18(19)24(20)13-14(2)3)22-21(25)15-6-9-17(28-4)10-7-15/h6-12,14H,5,13H2,1-4H3,(H,22,25)
InChIKeyXNKXHRSBGAAKSQ-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.92
Rot. Bonds6

About N-[3-ethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-4-methoxybenzamide

N-[3-ethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-4-methoxybenzamide (PubChem CID 83281586) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[3-ethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-ethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-4-methoxybenzamide
PubChem CID83281586
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[3-ethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-4-methoxybenzamide
SMILESCCC1=NS(=O)(=O)c2cc(NC(=O)c3ccc(OC)cc3)ccc2N1CC(C)C
InChIInChI=1S/C21H25N3O4S/c1-5-20-23-29(26,27)19-12-16(8-11-18(19)24(20)13-14(2)3)22-21(25)15-6-9-17(28-4)10-7-15/h6-12,14H,5,13H2,1-4H3,(H,22,25)
InChIKeyXNKXHRSBGAAKSQ-UHFFFAOYSA-N
XLogP3.92
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-ethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-4-methoxybenzamide with MolForge

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Related Compounds

4-methoxy-N-[3-(4-methoxyphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]benzamide
CID 83280175
N-(1,1-dioxo-4-phenyl-3-propan-2-yl-1λ6,2,4-benzothiadiazin-7-yl)-4-methoxybenzamide
CID 83285144
N-[3-(4-methoxyphenyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]acetamide
CID 71958942
N-(4-methoxyphenyl)-4-(3-methylbutanoylamino)benzamide
CID 2994922
N-[(2S)-butan-2-yl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 42427383
N-[4-(butan-2-ylamino)phenyl]-4-methoxybenzamide
CID 112980466
N-(4-butan-2-yloxyphenyl)-4-methoxybenzamide
CID 17160544
2-methylpropyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 732519
N-ethyl-4-[(4-methoxybenzoyl)amino]benzamide
CID 17234279
2-methylpropyl 2-[4-[(4-methoxyphenyl)carbamoyl]phenoxy]propanoate
CID 5087489
4-[2-(4-methoxyphenoxy)propanoylamino]-N-(4-methoxyphenyl)benzamide
CID 55504736
4-methoxy-N-[4-[1-(methylamino)ethyl]phenyl]benzamide
CID 43507626

Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-4-methoxybenzamide?
The IUPAC name of N-[3-ethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-4-methoxybenzamide (CID 83281586) is N-[3-ethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-ethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-4-methoxybenzamide?
The canonical SMILES for N-[3-ethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-4-methoxybenzamide is CCC1=NS(=O)(=O)c2cc(NC(=O)c3ccc(OC)cc3)ccc2N1CC(C)C.
What is the InChIKey of N-[3-ethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-4-methoxybenzamide?
The InChIKey is XNKXHRSBGAAKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-5-20-23-29(26,27)19-12-16(8-11-18(19)24(20)13-14(2)3)22-21(25)15-6-9-17(28-4)10-7-15/h6-12,14H,5,13H2,1-4H3,(H,22,25).
What are the key properties of N-[3-ethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-4-methoxybenzamide?
N-[3-ethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-4-methoxybenzamide has a molecular weight of 415.52 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-4-methoxybenzamide is sourced from PubChem (CID 83281586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).