4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide

C22H19N3O4S — CID 4535834

IUPAC4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
SMILESCOc1ccc(C(=O)NN=Cc2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H19N3O4S/c1-15-3-10-19(11-4-15)30-21-12-5-16(13-20(21)25(27)28)14-23-24-22(26)17-6-8-18(29-2)9-7-17/h3-14H,1-2H3,(H,24,26)
InChIKeyUHLJTEYXBYPZSF-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.83
Rot. Bonds7

About 4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide

4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide (PubChem CID 4535834) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
PubChem CID4535834
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
SMILESCOc1ccc(C(=O)NN=Cc2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H19N3O4S/c1-15-3-10-19(11-4-15)30-21-12-5-16(13-20(21)25(27)28)14-23-24-22(26)17-6-8-18(29-2)9-7-17/h3-14H,1-2H3,(H,24,26)
InChIKeyUHLJTEYXBYPZSF-UHFFFAOYSA-N
XLogP4.83
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4058928
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide
CID 39367831
4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 39367805
1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea
CID 39378537
3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide
CID 4646980
N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 110509146
(E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 6032535
N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4550666
[4-[(Z)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 5457609
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 6261751
3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide
CID 3362529
4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide?
The IUPAC name of 4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide (CID 4535834) is 4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide?
The canonical SMILES for 4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide is COc1ccc(C(=O)NN=Cc2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide?
The InChIKey is UHLJTEYXBYPZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-15-3-10-19(11-4-15)30-21-12-5-16(13-20(21)25(27)28)14-23-24-22(26)17-6-8-18(29-2)9-7-17/h3-14H,1-2H3,(H,24,26).
What are the key properties of 4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide?
4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide has a molecular weight of 421.48 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide is sourced from PubChem (CID 4535834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).