N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide

C17H16N6O4S — CID 170761785

IUPACN-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
SMILESCCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2C)cc1
InChIInChI=1S/C17H16N6O4S/c1-3-27-13-7-4-11(5-8-13)18-16(24)14-10-12(23(25)26)6-9-15(14)28-17-19-20-21-22(17)2/h4-10H,3H2,1-2H3,(H,18,24)
InChIKeyZYTDLIJSLWPKTK-UHFFFAOYSA-N
MW400.42 g/mol
LogP2.92
Rot. Bonds7

About N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide

N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide (PubChem CID 170761785) has the molecular formula C17H16N6O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
PubChem CID170761785
Molecular FormulaC17H16N6O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC NameN-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
SMILESCCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2C)cc1
InChIInChI=1S/C17H16N6O4S/c1-3-27-13-7-4-11(5-8-13)18-16(24)14-10-12(23(25)26)6-9-15(14)28-17-19-20-21-22(17)2/h4-10H,3H2,1-2H3,(H,18,24)
InChIKeyZYTDLIJSLWPKTK-UHFFFAOYSA-N
XLogP2.92
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 170761664
N-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761821
N-(4-imidazol-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761844
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-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide
CID 170760809
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-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761229
methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate
CID 4843599
N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761380
N-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761814
N-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide
CID 170760823

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide (CID 170761785) is N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide is CCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2C)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
The InChIKey is ZYTDLIJSLWPKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4S/c1-3-27-13-7-4-11(5-8-13)18-16(24)14-10-12(23(25)26)6-9-15(14)28-17-19-20-21-22(17)2/h4-10H,3H2,1-2H3,(H,18,24).
What are the key properties of N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide has a molecular weight of 400.42 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide is sourced from PubChem (CID 170761785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).