3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide

C22H18N4O4S — CID 3362529

IUPAC3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide
SMILESCC(=O)Nc1cccc(C(=O)NN=Cc2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H18N4O4S/c1-15(27)24-18-7-5-6-17(13-18)22(28)25-23-14-16-10-11-21(20(12-16)26(29)30)31-19-8-3-2-4-9-19/h2-14H,1H3,(H,24,27)(H,25,28)
InChIKeyOJMCGTRJYGJZIG-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.47
Rot. Bonds7

About 3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide

3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide (PubChem CID 3362529) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide
PubChem CID3362529
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide
SMILESCC(=O)Nc1cccc(C(=O)NN=Cc2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H18N4O4S/c1-15(27)24-18-7-5-6-17(13-18)22(28)25-23-14-16-10-11-21(20(12-16)26(29)30)31-19-8-3-2-4-9-19/h2-14H,1H3,(H,24,27)(H,25,28)
InChIKeyOJMCGTRJYGJZIG-UHFFFAOYSA-N
XLogP4.47
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
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
4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4027376
4-acetamido-N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 124551903
1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea
CID 39378537
N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4550666
N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]pyridine-3-carboxamide
CID 6112984
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide
CID 39367831
3-acetamido-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 771273
4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4535834
4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 39367805
N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26584159
3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 171136007

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide?
The IUPAC name of 3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide (CID 3362529) is 3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide is CC(=O)Nc1cccc(C(=O)NN=Cc2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide?
The InChIKey is OJMCGTRJYGJZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-15(27)24-18-7-5-6-17(13-18)22(28)25-23-14-16-10-11-21(20(12-16)26(29)30)31-19-8-3-2-4-9-19/h2-14H,1H3,(H,24,27)(H,25,28).
What are the key properties of 3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide?
3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide has a molecular weight of 434.48 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 3362529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).