N-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide

C22H22N2O5S — CID 55606670

IUPACN-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(CSCC(=O)N(Cc2ccco2)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N2O5S/c1-16-5-8-18(9-6-16)23(13-19-4-3-11-29-19)22(25)15-30-14-17-7-10-21(28-2)20(12-17)24(26)27/h3-12H,13-15H2,1-2H3
InChIKeyBMMQPYFSRCUVAI-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.97
Rot. Bonds9

About N-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide

N-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 55606670) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID55606670
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC NameN-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(CSCC(=O)N(Cc2ccco2)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N2O5S/c1-16-5-8-18(9-6-16)23(13-19-4-3-11-29-19)22(25)15-30-14-17-7-10-21(28-2)20(12-17)24(26)27/h3-12H,13-15H2,1-2H3
InChIKeyBMMQPYFSRCUVAI-UHFFFAOYSA-N
XLogP4.97
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide
CID 55605979
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide
CID 55608691
N-(furan-2-ylmethyl)-2-(2-methoxy-4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 31964022
N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 39117300
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 55607439
2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119205758
N-benzyl-N-(furan-2-ylmethyl)-4-methoxy-3-nitrobenzamide
CID 34907145
4-(furan-2-ylmethyl)-3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazole
CID 78883306
4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid
CID 119172636
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 55609627
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604
N-(furan-2-ylmethyl)-N-(4-methylphenyl)butanamide
CID 60528113

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide (CID 55606670) is N-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide is COc1ccc(CSCC(=O)N(Cc2ccco2)c2ccc(C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is BMMQPYFSRCUVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-16-5-8-18(9-6-16)23(13-19-4-3-11-29-19)22(25)15-30-14-17-7-10-21(28-2)20(12-17)24(26)27/h3-12H,13-15H2,1-2H3.
What are the key properties of N-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide?
N-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 426.49 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 55606670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).