N-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide

C22H19N3O4S — CID 126124279

IUPACN-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide
SMILESCOc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Sc2ccccc2NC(C)=O)cc1
InChIInChI=1S/C22H19N3O4S/c1-15(26)24-20-5-3-4-6-22(20)30-21-12-9-18(25(27)28)13-16(21)14-23-17-7-10-19(29-2)11-8-17/h3-14H,1-2H3,(H,24,26)/b23-14+
InChIKeyRUOZTUMWTLRQHX-OEAKJJBVSA-N
MW421.48 g/mol
LogP5.46
Rot. Bonds7

About N-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide

N-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide (PubChem CID 126124279) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide
PubChem CID126124279
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC NameN-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide
SMILESCOc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Sc2ccccc2NC(C)=O)cc1
InChIInChI=1S/C22H19N3O4S/c1-15(26)24-20-5-3-4-6-22(20)30-21-12-9-18(25(27)28)13-16(21)14-23-17-7-10-19(29-2)11-8-17/h3-14H,1-2H3,(H,24,26)/b23-14+
InChIKeyRUOZTUMWTLRQHX-OEAKJJBVSA-N
XLogP5.46
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.48
LogP ≤ 55.46
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

methyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate
CID 126127007
N-[(E)-[2-(2-acetamidophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide
CID 126123731
N-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine
CID 126125677
N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4550666
N-(4-methoxyphenyl)-1-(2-nitrophenyl)methanimine
CID 520164
N-[2-(4-methoxyphenyl)-5-nitrophenyl]acetamide
CID 102103939
2-[(E)-[2-(2,5-dimethoxyphenyl)sulfanyl-5-nitrophenyl]methylideneamino]guanidine
CID 44572794
N-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]acetamide
CID 758520
2-bromo-6-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-4-nitrophenol
CID 137043467
2-[(4-ethoxyphenyl)iminomethyl]-4-nitrophenol
CID 710256
2-(2-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 126187085
N-(2-acetamido-5-methoxyphenyl)-3-nitrobenzamide
CID 51092432

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide (CID 126124279) is N-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide is COc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Sc2ccccc2NC(C)=O)cc1.
What is the InChIKey of N-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide?
The InChIKey is RUOZTUMWTLRQHX-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-15(26)24-20-5-3-4-6-22(20)30-21-12-9-18(25(27)28)13-16(21)14-23-17-7-10-19(29-2)11-8-17/h3-14H,1-2H3,(H,24,26)/b23-14+.
What are the key properties of N-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide?
N-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide has a molecular weight of 421.48 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 126124279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).