methyl 4-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethylcarbamoyl]benzoate

C18H19N3O5S — CID 119101243

IUPACmethyl 4-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCN2c3ccccc3N(C)S2(=O)=O)cc1
InChIInChI=1S/C18H19N3O5S/c1-20-15-5-3-4-6-16(15)21(27(20,24)25)12-11-19-17(22)13-7-9-14(10-8-13)18(23)26-2/h3-10H,11-12H2,1-2H3,(H,19,22)
InChIKeyDZJFYQJRQZOHKR-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.40
Rot. Bonds5

About methyl 4-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethylcarbamoyl]benzoate

methyl 4-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethylcarbamoyl]benzoate (PubChem CID 119101243) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is methyl 4-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethylcarbamoyl]benzoate
PubChem CID119101243
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Namemethyl 4-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCN2c3ccccc3N(C)S2(=O)=O)cc1
InChIInChI=1S/C18H19N3O5S/c1-20-15-5-3-4-6-16(15)21(27(20,24)25)12-11-19-17(22)13-7-9-14(10-8-13)18(23)26-2/h3-10H,11-12H2,1-2H3,(H,19,22)
InChIKeyDZJFYQJRQZOHKR-UHFFFAOYSA-N
XLogP1.40
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethylcarbamoyl]benzoate with MolForge

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Related Compounds

N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-1,2-oxazole-5-carboxamide
CID 119101234
methyl 4-(3-pyrrol-1-ylpropylcarbamoyl)benzoate
CID 90500522
methyl 4-(3-phenylpropylcarbamoyl)benzoate
CID 27646995
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
methyl 3-(2-benzamidoethyl)-1,2-dihydrotriazole-5-carboxylate
CID 118516808
methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate
CID 27746721
methyl 4-[[(2R)-2-amino-3-phenylpropyl]carbamoyl]benzoate
CID 141178537
N-(2-methoxyethyl)-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 99969655
N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 122243960
methyl 4-[(2-methyl-2-phenylpropyl)carbamoyl]benzoate
CID 46400629
methyl 4-[2-(3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate
CID 71808131

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethylcarbamoyl]benzoate (CID 119101243) is methyl 4-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCCN2c3ccccc3N(C)S2(=O)=O)cc1.
What is the InChIKey of methyl 4-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethylcarbamoyl]benzoate?
The InChIKey is DZJFYQJRQZOHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-20-15-5-3-4-6-16(15)21(27(20,24)25)12-11-19-17(22)13-7-9-14(10-8-13)18(23)26-2/h3-10H,11-12H2,1-2H3,(H,19,22).
What are the key properties of methyl 4-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethylcarbamoyl]benzoate?
methyl 4-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethylcarbamoyl]benzoate has a molecular weight of 389.43 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethylcarbamoyl]benzoate is sourced from PubChem (CID 119101243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).