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

C23H29N3O5S — CID 3417083

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide
SMILESCOc1ccc(CCNC(=O)CC(C)(C)CC2=NS(=O)(=O)c3ccccc3N2)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,(H,24,27)(H,25,26)
InChIKeyXSLCKAAESJZOSA-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.38
Rot. Bonds9

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide (PubChem CID 3417083) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide
PubChem CID3417083
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide
SMILESCOc1ccc(CCNC(=O)CC(C)(C)CC2=NS(=O)(=O)c3ccccc3N2)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,(H,24,27)(H,25,26)
InChIKeyXSLCKAAESJZOSA-UHFFFAOYSA-N
XLogP3.38
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-id-3-yl)-3,3-dimethylbutanamide
CID 3417082
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
CID 18590895
(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
CID 92715060
N-[3-(1-adamantyloxy)propyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide
CID 46369381
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-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 19177361
2-(2,6-dimethoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2494853
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide (CID 3417083) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide is COc1ccc(CCNC(=O)CC(C)(C)CC2=NS(=O)(=O)c3ccccc3N2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide?
The InChIKey is XSLCKAAESJZOSA-UHFFFAOYSA-N. 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,(H,24,27)(H,25,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide has a molecular weight of 459.57 g/mol, XLogP of 3.38, 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-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide is sourced from PubChem (CID 3417083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).