N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide

C24H22N4O6S — CID 4550666

IUPACN-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NN=Cc2ccc(Sc3ccccc3NC(C)=O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C24H22N4O6S/c1-15(29)26-20-6-4-5-7-22(20)35-23-9-8-16(10-21(23)28(31)32)14-25-27-24(30)17-11-18(33-2)13-19(12-17)34-3/h4-14H,1-3H3,(H,26,29)(H,27,30)
InChIKeyYLUQCZUCLMYGQB-UHFFFAOYSA-N
MW494.53 g/mol
LogP4.49
Rot. Bonds9

About N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide

N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide (PubChem CID 4550666) has the molecular formula C24H22N4O6S and a molecular weight of 494.53 g/mol. Its IUPAC name is N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide
PubChem CID4550666
Molecular FormulaC24H22N4O6S
Molecular Weight494.53 g/mol
Exact Mass494.13
IUPAC NameN-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NN=Cc2ccc(Sc3ccccc3NC(C)=O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C24H22N4O6S/c1-15(29)26-20-6-4-5-7-22(20)35-23-9-8-16(10-21(23)28(31)32)14-25-27-24(30)17-11-18(33-2)13-19(12-17)34-3/h4-14H,1-3H3,(H,26,29)(H,27,30)
InChIKeyYLUQCZUCLMYGQB-UHFFFAOYSA-N
XLogP4.49
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4027376
4-acetamido-N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 124551903
3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide
CID 4646980
N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide
CID 126126526
methyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate
CID 126127007
3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide
CID 3362529
4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4535834
N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 126125955
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 136712161
N-[2-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenyl]sulfanylphenyl]acetamide
CID 126115988
3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4058928
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 6261751

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide?
The IUPAC name of N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide (CID 4550666) is N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NN=Cc2ccc(Sc3ccccc3NC(C)=O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide?
The InChIKey is YLUQCZUCLMYGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6S/c1-15(29)26-20-6-4-5-7-22(20)35-23-9-8-16(10-21(23)28(31)32)14-25-27-24(30)17-11-18(33-2)13-19(12-17)34-3/h4-14H,1-3H3,(H,26,29)(H,27,30).
What are the key properties of N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide?
N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide has a molecular weight of 494.53 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide is sourced from PubChem (CID 4550666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).