4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide

C24H21N5O5S — CID 4027376

IUPAC4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NN=Cc2ccc(Sc3ccccc3NC(C)=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H21N5O5S/c1-15(30)26-19-10-8-18(9-11-19)24(32)28-25-14-17-7-12-23(21(13-17)29(33)34)35-22-6-4-3-5-20(22)27-16(2)31/h3-14H,1-2H3,(H,26,30)(H,27,31)(H,28,32)
InChIKeyLJRQJNBATYZEMZ-UHFFFAOYSA-N
MW491.53 g/mol
LogP4.43
Rot. Bonds8

About 4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide

4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide (PubChem CID 4027376) has the molecular formula C24H21N5O5S and a molecular weight of 491.53 g/mol. Its IUPAC name is 4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
PubChem CID4027376
Molecular FormulaC24H21N5O5S
Molecular Weight491.53 g/mol
Exact Mass491.13
IUPAC Name4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NN=Cc2ccc(Sc3ccccc3NC(C)=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H21N5O5S/c1-15(30)26-19-10-8-18(9-11-19)24(32)28-25-14-17-7-12-23(21(13-17)29(33)34)35-22-6-4-3-5-20(22)27-16(2)31/h3-14H,1-2H3,(H,26,30)(H,27,31)(H,28,32)
InChIKeyLJRQJNBATYZEMZ-UHFFFAOYSA-N
XLogP4.43
TPSA142.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-acetamido-N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 124551903
N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4550666
N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide
CID 126126526
3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide
CID 3362529
methyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate
CID 126127007
N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 126125955
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide
CID 39367831
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
3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4058928
4-acetamido-N-[(Z)-benzylideneamino]benzamide
CID 5397950
1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea
CID 39378537

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide?
The IUPAC name of 4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide (CID 4027376) is 4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide?
The canonical SMILES for 4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide is CC(=O)Nc1ccc(C(=O)NN=Cc2ccc(Sc3ccccc3NC(C)=O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide?
The InChIKey is LJRQJNBATYZEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5S/c1-15(30)26-19-10-8-18(9-11-19)24(32)28-25-14-17-7-12-23(21(13-17)29(33)34)35-22-6-4-3-5-20(22)27-16(2)31/h3-14H,1-2H3,(H,26,30)(H,27,31)(H,28,32).
What are the key properties of 4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide?
4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide has a molecular weight of 491.53 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide is sourced from PubChem (CID 4027376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).