N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C19H22N2O5S — CID 1339594

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C19H22N2O5S/c1-25-17-8-5-14(11-18(17)26-2)9-10-20-19(22)13-27-12-15-3-6-16(7-4-15)21(23)24/h3-8,11H,9-10,12-13H2,1-2H3,(H,20,22)
InChIKeyGCLMKUCZULEDFF-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.20
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 1339594) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID1339594
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C19H22N2O5S/c1-25-17-8-5-14(11-18(17)26-2)9-10-20-19(22)13-27-12-15-3-6-16(7-4-15)21(23)24/h3-8,11H,9-10,12-13H2,1-2H3,(H,20,22)
InChIKeyGCLMKUCZULEDFF-UHFFFAOYSA-N
XLogP3.20
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 1339594) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is COc1ccc(CCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is GCLMKUCZULEDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-25-17-8-5-14(11-18(17)26-2)9-10-20-19(22)13-27-12-15-3-6-16(7-4-15)21(23)24/h3-8,11H,9-10,12-13H2,1-2H3,(H,20,22).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 390.46 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 1339594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).