N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-id-3-yl)-3,3-dimethylbutanamide

C23H28N3O5S- — CID 3417082

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-id-3-yl)-3,3-dimethylbutanamide
SMILESCOc1ccc(CCNC(=O)CC(C)(C)CC2=Nc3ccccc3S(=O)(=O)[N-]2)cc1OC
InChIInChI=1S/C23H29N3O5S/c1-23(2,14-21-25-17-7-5-6-8-20(17)32(28,29)26-21)15-22(27)24-12-11-16-9-10-18(30-3)19(13-16)31-4/h5-10,13H,11-12,14-15H2,1-4H3,(H2,24,25,26,27)/p-1
InChIKeyYKWFHWABUOJEQZ-UHFFFAOYSA-M
MW458.56 g/mol
LogP3.98
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-id-3-yl)-3,3-dimethylbutanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-id-3-yl)-3,3-dimethylbutanamide (PubChem CID 3417082) has the molecular formula C23H28N3O5S- and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-id-3-yl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-id-3-yl)-3,3-dimethylbutanamide
PubChem CID3417082
Molecular FormulaC23H28N3O5S-
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-id-3-yl)-3,3-dimethylbutanamide
SMILESCOc1ccc(CCNC(=O)CC(C)(C)CC2=Nc3ccccc3S(=O)(=O)[N-]2)cc1OC
InChIInChI=1S/C23H29N3O5S/c1-23(2,14-21-25-17-7-5-6-8-20(17)32(28,29)26-21)15-22(27)24-12-11-16-9-10-18(30-3)19(13-16)31-4/h5-10,13H,11-12,14-15H2,1-4H3,(H2,24,25,26,27)/p-1
InChIKeyYKWFHWABUOJEQZ-UHFFFAOYSA-M
XLogP3.98
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide
CID 3417083
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxybutanamide
CID 2862617
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-naphthalen-2-yloxybutanamide
CID 99953693
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 19177361
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
2-(2,6-dimethoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2494853
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenoxypropanamide
CID 10471777
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethyl-3-phenylpropyl)guanidine;hydroiodide
CID 111815517

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-id-3-yl)-3,3-dimethylbutanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-id-3-yl)-3,3-dimethylbutanamide (CID 3417082) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-id-3-yl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-id-3-yl)-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-id-3-yl)-3,3-dimethylbutanamide is COc1ccc(CCNC(=O)CC(C)(C)CC2=Nc3ccccc3S(=O)(=O)[N-]2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-id-3-yl)-3,3-dimethylbutanamide?
The InChIKey is YKWFHWABUOJEQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29N3O5S/c1-23(2,14-21-25-17-7-5-6-8-20(17)32(28,29)26-21)15-22(27)24-12-11-16-9-10-18(30-3)19(13-16)31-4/h5-10,13H,11-12,14-15H2,1-4H3,(H2,24,25,26,27)/p-1.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-id-3-yl)-3,3-dimethylbutanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-id-3-yl)-3,3-dimethylbutanamide has a molecular weight of 458.56 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-id-3-yl)-3,3-dimethylbutanamide is sourced from PubChem (CID 3417082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).