4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide

C18H20N2O4S — CID 27882704

IUPAC4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCCSCc2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4S/c1-13-3-5-14(6-4-13)12-25-10-9-19-18(21)15-7-8-17(24-2)16(11-15)20(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,19,21)
InChIKeyFTWIWXLHQWLMHU-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.58
Rot. Bonds8

About 4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide

4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide (PubChem CID 27882704) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
PubChem CID27882704
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCCSCc2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4S/c1-13-3-5-14(6-4-13)12-25-10-9-19-18(21)15-7-8-17(24-2)16(11-15)20(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,19,21)
InChIKeyFTWIWXLHQWLMHU-UHFFFAOYSA-N
XLogP3.58
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide
CID 27882769
N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide
CID 27861111
N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide
CID 107848390
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 71942061
N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 48586348
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 3512249
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
3,4,5-trimethoxy-N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide
CID 27708107
N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide
CID 119620943
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide (CID 27882704) is 4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide is COc1ccc(C(=O)NCCSCc2ccc(C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide?
The InChIKey is FTWIWXLHQWLMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-13-3-5-14(6-4-13)12-25-10-9-19-18(21)15-7-8-17(24-2)16(11-15)20(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,19,21).
What are the key properties of 4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide?
4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide has a molecular weight of 360.44 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 27882704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).