methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate

C19H18N6O7S — CID 4843599

IUPACmethyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C
InChIInChI=1S/C19H18N6O7S/c1-24-19(21-22-23-24)33-16-6-5-10(25(28)29)7-12(16)17(26)20-13-9-15(31-3)14(30-2)8-11(13)18(27)32-4/h5-9H,1-4H3,(H,20,26)
InChIKeyLVPWODAJZNYQBO-UHFFFAOYSA-N
MW474.46 g/mol
LogP2.33
Rot. Bonds8

About methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate

methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate (PubChem CID 4843599) has the molecular formula C19H18N6O7S and a molecular weight of 474.46 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate
PubChem CID4843599
Molecular FormulaC19H18N6O7S
Molecular Weight474.46 g/mol
Exact Mass474.10
IUPAC Namemethyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C
InChIInChI=1S/C19H18N6O7S/c1-24-19(21-22-23-24)33-16-6-5-10(25(28)29)7-12(16)17(26)20-13-9-15(31-3)14(30-2)8-11(13)18(27)32-4/h5-9H,1-4H3,(H,20,26)
InChIKeyLVPWODAJZNYQBO-UHFFFAOYSA-N
XLogP2.33
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761785
N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170760850
ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]thiophene-2-carboxylate
CID 2120494
N-(4-imidazol-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761844
N-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761821
N-[4-(1-methylcyclohexyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761395
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 170761664
N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761380
2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide
CID 170761002
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide
CID 170760809
N-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761229
N-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761814

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate (CID 4843599) is methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C.
What is the InChIKey of methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate?
The InChIKey is LVPWODAJZNYQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O7S/c1-24-19(21-22-23-24)33-16-6-5-10(25(28)29)7-12(16)17(26)20-13-9-15(31-3)14(30-2)8-11(13)18(27)32-4/h5-9H,1-4H3,(H,20,26).
What are the key properties of methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate?
methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate has a molecular weight of 474.46 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate is sourced from PubChem (CID 4843599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).