1-[1-[2-[2-(2,4-dimethylphenoxy)butanoylamino]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid

C31H31N7O8S — CID 20722306

IUPAC1-[1-[2-[2-(2,4-dimethylphenoxy)butanoylamino]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid
SMILESCCC(Oc1ccc(C)cc1C)C(=O)NN1C(C(C(=O)Nc2ccccc2OC)n2cnc(C(=O)O)n2)=Nc2ccccc2S1(=O)=O
InChIInChI=1S/C31H31N7O8S/c1-5-22(46-23-15-14-18(2)16-19(23)3)29(39)36-38-28(33-21-11-7-9-13-25(21)47(38,43)44)26(37-17-32-27(35-37)31(41)42)30(40)34-20-10-6-8-12-24(20)45-4/h6-17,22,26H,5H2,1-4H3,(H,34,40)(H,36,39)(H,41,42)
InChIKeyJAISKYMLCQPXFE-UHFFFAOYSA-N
MW661.70 g/mol
LogP3.40
Rot. Bonds11

About 1-[1-[2-[2-(2,4-dimethylphenoxy)butanoylamino]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid

1-[1-[2-[2-(2,4-dimethylphenoxy)butanoylamino]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid (PubChem CID 20722306) has the molecular formula C31H31N7O8S and a molecular weight of 661.70 g/mol. Its IUPAC name is 1-[1-[2-[2-(2,4-dimethylphenoxy)butanoylamino]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-[2-(2,4-dimethylphenoxy)butanoylamino]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid
PubChem CID20722306
Molecular FormulaC31H31N7O8S
Molecular Weight661.70 g/mol
Exact Mass661.20
IUPAC Name1-[1-[2-[2-(2,4-dimethylphenoxy)butanoylamino]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid
SMILESCCC(Oc1ccc(C)cc1C)C(=O)NN1C(C(C(=O)Nc2ccccc2OC)n2cnc(C(=O)O)n2)=Nc2ccccc2S1(=O)=O
InChIInChI=1S/C31H31N7O8S/c1-5-22(46-23-15-14-18(2)16-19(23)3)29(39)36-38-28(33-21-11-7-9-13-25(21)47(38,43)44)26(37-17-32-27(35-37)31(41)42)30(40)34-20-10-6-8-12-24(20)45-4/h6-17,22,26H,5H2,1-4H3,(H,34,40)(H,36,39)(H,41,42)
InChIKeyJAISKYMLCQPXFE-UHFFFAOYSA-N
XLogP3.40
TPSA194.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.70
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[1-[2-[2-(2,4-dimethylphenoxy)butanoylamino]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid with MolForge

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Related Compounds

4-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-dodecoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 20722439
3-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid
CID 20722410
2-(2,4-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 132651179
1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 58825247
1-[2-(5-chloro-2-methoxyanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethyl]imidazole-4-carboxylic acid;1-[1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-(2-octoxyanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 91108748
1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-hexadecoxyanilino)-2-oxoethyl]-5-methylpyrazole-3-carboxylic acid;1-[1-(2-dodecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-(2-hexoxyanilino)-2-oxoethyl]imidazole-4-carboxylic acid
CID 91461489
2-[1-[2-(2-chloroanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethyl]-5-methylimidazol-4-yl]acetic acid
CID 20722315
(2R)-2-(2,4-dimethylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 99133066
2-bromo-2-[2-[3-(2,4-diethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 20778535
(2R)-2-(2,5-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 28635073
(2S)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 94013147
(2R)-2-(3-methoxyphenoxy)-N-(2-methoxyphenyl)butanamide
CID 94027055

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[2-(2,4-dimethylphenoxy)butanoylamino]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-[1-[2-[2-(2,4-dimethylphenoxy)butanoylamino]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid (CID 20722306) is 1-[1-[2-[2-(2,4-dimethylphenoxy)butanoylamino]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-[2-[2-(2,4-dimethylphenoxy)butanoylamino]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-[1-[2-[2-(2,4-dimethylphenoxy)butanoylamino]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid is CCC(Oc1ccc(C)cc1C)C(=O)NN1C(C(C(=O)Nc2ccccc2OC)n2cnc(C(=O)O)n2)=Nc2ccccc2S1(=O)=O.
What is the InChIKey of 1-[1-[2-[2-(2,4-dimethylphenoxy)butanoylamino]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid?
The InChIKey is JAISKYMLCQPXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O8S/c1-5-22(46-23-15-14-18(2)16-19(23)3)29(39)36-38-28(33-21-11-7-9-13-25(21)47(38,43)44)26(37-17-32-27(35-37)31(41)42)30(40)34-20-10-6-8-12-24(20)45-4/h6-17,22,26H,5H2,1-4H3,(H,34,40)(H,36,39)(H,41,42).
What are the key properties of 1-[1-[2-[2-(2,4-dimethylphenoxy)butanoylamino]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid?
1-[1-[2-[2-(2,4-dimethylphenoxy)butanoylamino]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid has a molecular weight of 661.70 g/mol, XLogP of 3.40, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[2-(2,4-dimethylphenoxy)butanoylamino]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 20722306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).