N-[(2,3-dimethoxyphenyl)methyl]-2-[1,1,3-trioxo-2-(4-propan-2-ylphenyl)-1λ6,2,4-benzothiadiazin-4-yl]acetamide

C27H29N3O6S — CID 22589407

IUPACN-[(2,3-dimethoxyphenyl)methyl]-2-[1,1,3-trioxo-2-(4-propan-2-ylphenyl)-1λ6,2,4-benzothiadiazin-4-yl]acetamide
SMILESCOc1cccc(CNC(=O)CN2C(=O)N(c3ccc(C(C)C)cc3)S(=O)(=O)c3ccccc32)c1OC
InChIInChI=1S/C27H29N3O6S/c1-18(2)19-12-14-21(15-13-19)30-27(32)29(22-9-5-6-11-24(22)37(30,33)34)17-25(31)28-16-20-8-7-10-23(35-3)26(20)36-4/h5-15,18H,16-17H2,1-4H3,(H,28,31)
InChIKeyNQJFRTPRLYOSBL-UHFFFAOYSA-N
MW523.61 g/mol
LogP4.28
Rot. Bonds8

About N-[(2,3-dimethoxyphenyl)methyl]-2-[1,1,3-trioxo-2-(4-propan-2-ylphenyl)-1λ6,2,4-benzothiadiazin-4-yl]acetamide

N-[(2,3-dimethoxyphenyl)methyl]-2-[1,1,3-trioxo-2-(4-propan-2-ylphenyl)-1λ6,2,4-benzothiadiazin-4-yl]acetamide (PubChem CID 22589407) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-2-[1,1,3-trioxo-2-(4-propan-2-ylphenyl)-1λ6,2,4-benzothiadiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-2-[1,1,3-trioxo-2-(4-propan-2-ylphenyl)-1λ6,2,4-benzothiadiazin-4-yl]acetamide
PubChem CID22589407
Molecular FormulaC27H29N3O6S
Molecular Weight523.61 g/mol
Exact Mass523.18
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-2-[1,1,3-trioxo-2-(4-propan-2-ylphenyl)-1λ6,2,4-benzothiadiazin-4-yl]acetamide
SMILESCOc1cccc(CNC(=O)CN2C(=O)N(c3ccc(C(C)C)cc3)S(=O)(=O)c3ccccc32)c1OC
InChIInChI=1S/C27H29N3O6S/c1-18(2)19-12-14-21(15-13-19)30-27(32)29(22-9-5-6-11-24(22)37(30,33)34)17-25(31)28-16-20-8-7-10-23(35-3)26(20)36-4/h5-15,18H,16-17H2,1-4H3,(H,28,31)
InChIKeyNQJFRTPRLYOSBL-UHFFFAOYSA-N
XLogP4.28
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 22589386
2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 22589366
N-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22588579
N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22589408
2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 16832218
N-[(4-methoxyphenyl)methyl]-2-[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 16832216
2-[2-(4-ethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(3-methylbutyl)acetamide
CID 22588999
2-(4-ethylphenyl)-4-[2-(2-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 18590473
2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide
CID 22588578
2-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 154854273
4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 95921477
methyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
CID 18591391

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[1,1,3-trioxo-2-(4-propan-2-ylphenyl)-1λ6,2,4-benzothiadiazin-4-yl]acetamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[1,1,3-trioxo-2-(4-propan-2-ylphenyl)-1λ6,2,4-benzothiadiazin-4-yl]acetamide (CID 22589407) is N-[(2,3-dimethoxyphenyl)methyl]-2-[1,1,3-trioxo-2-(4-propan-2-ylphenyl)-1λ6,2,4-benzothiadiazin-4-yl]acetamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-2-[1,1,3-trioxo-2-(4-propan-2-ylphenyl)-1λ6,2,4-benzothiadiazin-4-yl]acetamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-2-[1,1,3-trioxo-2-(4-propan-2-ylphenyl)-1λ6,2,4-benzothiadiazin-4-yl]acetamide is COc1cccc(CNC(=O)CN2C(=O)N(c3ccc(C(C)C)cc3)S(=O)(=O)c3ccccc32)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-2-[1,1,3-trioxo-2-(4-propan-2-ylphenyl)-1λ6,2,4-benzothiadiazin-4-yl]acetamide?
The InChIKey is NQJFRTPRLYOSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S/c1-18(2)19-12-14-21(15-13-19)30-27(32)29(22-9-5-6-11-24(22)37(30,33)34)17-25(31)28-16-20-8-7-10-23(35-3)26(20)36-4/h5-15,18H,16-17H2,1-4H3,(H,28,31).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-2-[1,1,3-trioxo-2-(4-propan-2-ylphenyl)-1λ6,2,4-benzothiadiazin-4-yl]acetamide?
N-[(2,3-dimethoxyphenyl)methyl]-2-[1,1,3-trioxo-2-(4-propan-2-ylphenyl)-1λ6,2,4-benzothiadiazin-4-yl]acetamide has a molecular weight of 523.61 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-2-[1,1,3-trioxo-2-(4-propan-2-ylphenyl)-1λ6,2,4-benzothiadiazin-4-yl]acetamide is sourced from PubChem (CID 22589407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).