3,4,5-trimethoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-nitrobenzamide

C20H20N4O6S — CID 55497555

IUPAC3,4,5-trimethoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(Sc3nccn3C)cc2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C20H20N4O6S/c1-23-10-9-21-20(23)31-13-7-5-12(6-8-13)22-19(25)14-11-15(28-2)17(29-3)18(30-4)16(14)24(26)27/h5-11H,1-4H3,(H,22,25)
InChIKeyZNVWRRJCXSHVNT-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.76
Rot. Bonds8

About 3,4,5-trimethoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-nitrobenzamide

3,4,5-trimethoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-nitrobenzamide (PubChem CID 55497555) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-nitrobenzamide
PubChem CID55497555
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name3,4,5-trimethoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(Sc3nccn3C)cc2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C20H20N4O6S/c1-23-10-9-21-20(23)31-13-7-5-12(6-8-13)22-19(25)14-11-15(28-2)17(29-3)18(30-4)16(14)24(26)27/h5-11H,1-4H3,(H,22,25)
InChIKeyZNVWRRJCXSHVNT-UHFFFAOYSA-N
XLogP3.76
TPSA117.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-nitrobenzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-nitrobenzamide (CID 55497555) is 3,4,5-trimethoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-nitrobenzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-nitrobenzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-nitrobenzamide is COc1cc(C(=O)Nc2ccc(Sc3nccn3C)cc2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-nitrobenzamide?
The InChIKey is ZNVWRRJCXSHVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-23-10-9-21-20(23)31-13-7-5-12(6-8-13)22-19(25)14-11-15(28-2)17(29-3)18(30-4)16(14)24(26)27/h5-11H,1-4H3,(H,22,25).
What are the key properties of 3,4,5-trimethoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-nitrobenzamide?
3,4,5-trimethoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-nitrobenzamide has a molecular weight of 444.47 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-nitrobenzamide is sourced from PubChem (CID 55497555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).