N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide

C16H16N2O3S — CID 27895530

IUPACN-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
SMILESCCc1ccccc1NC(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O3S/c1-3-11-6-4-5-7-14(11)17-16(19)13-10-12(22-2)8-9-15(13)18(20)21/h4-10H,3H2,1-2H3,(H,17,19)
InChIKeyPRVUDHFFLRZYAQ-UHFFFAOYSA-N
MW316.38 g/mol
LogP4.13
Rot. Bonds5

About N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide

N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 27895530) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
PubChem CID27895530
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC NameN-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
SMILESCCc1ccccc1NC(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O3S/c1-3-11-6-4-5-7-14(11)17-16(19)13-10-12(22-2)8-9-15(13)18(20)21/h4-10H,3H2,1-2H3,(H,17,19)
InChIKeyPRVUDHFFLRZYAQ-UHFFFAOYSA-N
XLogP4.13
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-ethylphenyl)-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

N-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27872989
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide
CID 55466112
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
N-(2-ethylphenyl)-2,4-dinitrobenzamide
CID 4582085
N-(3-chloro-2-methoxyphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 86840386
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
N-(4-iodo-2-methylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 55450476
N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 32604919
N-[2-(chloromethyl)phenyl]-5-methyl-2-nitrobenzamide
CID 114298317
N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1299111
2-amino-N-(2-ethylphenyl)-5-nitrobenzamide
CID 62059857
N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27872899

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide (CID 27895530) is N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide is CCc1ccccc1NC(=O)c1cc(SC)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is PRVUDHFFLRZYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-3-11-6-4-5-7-14(11)17-16(19)13-10-12(22-2)8-9-15(13)18(20)21/h4-10H,3H2,1-2H3,(H,17,19).
What are the key properties of N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide?
N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 316.38 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 27895530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).