N-[2-(4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C18H20N2O4S — CID 1337099

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20N2O4S/c1-24-17-8-4-14(5-9-17)10-11-19-18(21)13-25-12-15-2-6-16(7-3-15)20(22)23/h2-9H,10-13H2,1H3,(H,19,21)
InChIKeyVPGVEIVEKAAOPC-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.20
Rot. Bonds9

About N-[2-(4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-[2-(4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 1337099) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID1337099
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20N2O4S/c1-24-17-8-4-14(5-9-17)10-11-19-18(21)13-25-12-15-2-6-16(7-3-15)20(22)23/h2-9H,10-13H2,1H3,(H,19,21)
InChIKeyVPGVEIVEKAAOPC-UHFFFAOYSA-N
XLogP3.20
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 1337099) is N-[2-(4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is COc1ccc(CCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is VPGVEIVEKAAOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-24-17-8-4-14(5-9-17)10-11-19-18(21)13-25-12-15-2-6-16(7-3-15)20(22)23/h2-9H,10-13H2,1H3,(H,19,21).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 360.44 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 1337099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).