N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide

C17H18N2O4S — CID 27007939

IUPACN-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCCOc2ccc(C)cc2)c1
InChIInChI=1S/C17H18N2O4S/c1-12-3-5-13(6-4-12)23-10-9-18-17(20)15-11-14(24-2)7-8-16(15)19(21)22/h3-8,11H,9-10H2,1-2H3,(H,18,20)
InChIKeySOMFMHOBXKIAPG-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.43
Rot. Bonds7

About N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide

N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 27007939) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide
PubChem CID27007939
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC NameN-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCCOc2ccc(C)cc2)c1
InChIInChI=1S/C17H18N2O4S/c1-12-3-5-13(6-4-12)23-10-9-18-17(20)15-11-14(24-2)7-8-16(15)19(21)22/h3-8,11H,9-10H2,1-2H3,(H,18,20)
InChIKeySOMFMHOBXKIAPG-UHFFFAOYSA-N
XLogP3.43
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.43
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'}

Analyze N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
CID 86929022
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547
5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide
CID 27828924
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 103767342
5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 55953445
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
5-methylsulfanyl-2-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 35353392
methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate
CID 103879308
N-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55799501
5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 27873181
2,4-dimethyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 27823691

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide (CID 27007939) is N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide is CSc1ccc([N+](=O)[O-])c(C(=O)NCCOc2ccc(C)cc2)c1.
What is the InChIKey of N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is SOMFMHOBXKIAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12-3-5-13(6-4-12)23-10-9-18-17(20)15-11-14(24-2)7-8-16(15)19(21)22/h3-8,11H,9-10H2,1-2H3,(H,18,20).
What are the key properties of N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide?
N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 346.41 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 27007939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).