N-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide

C16H16N2O4S — CID 71909440

IUPACN-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide
SMILESCC(NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(S(C)=O)cc1
InChIInChI=1S/C16H16N2O4S/c1-11(12-7-9-13(10-8-12)23(2)22)17-16(19)14-5-3-4-6-15(14)18(20)21/h3-11H,1-2H3,(H,17,19)
InChIKeyKRCQPSUCCPZKGQ-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.82
Rot. Bonds5

About N-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide

N-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide (PubChem CID 71909440) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is N-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide
PubChem CID71909440
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC NameN-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide
SMILESCC(NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(S(C)=O)cc1
InChIInChI=1S/C16H16N2O4S/c1-11(12-7-9-13(10-8-12)23(2)22)17-16(19)14-5-3-4-6-15(14)18(20)21/h3-11H,1-2H3,(H,17,19)
InChIKeyKRCQPSUCCPZKGQ-UHFFFAOYSA-N
XLogP2.82
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.82
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-[1-(4-methylsulfinylphenyl)ethyl]-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-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
CID 800221
2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide
CID 95906208
2-nitro-N-(1-phenylethylcarbamothioyl)benzamide
CID 3494931
2-nitro-N-(3-oxobutan-2-yl)benzamide
CID 64997071
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide
CID 46657865
N-(1-cyanoethyl)-2-nitrobenzamide
CID 55139517
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfinylbenzamide
CID 78797054
2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 176877638
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 94843369
2-nitro-N-[4-(1-phenylethylamino)phenyl]benzamide
CID 55986151
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
CID 60535171
N-(1-cyanopropan-2-yl)-2-nitrobenzamide
CID 62090619

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide?
The IUPAC name of N-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide (CID 71909440) is N-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for N-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide?
The canonical SMILES for N-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide is CC(NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(S(C)=O)cc1.
What is the InChIKey of N-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide?
The InChIKey is KRCQPSUCCPZKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-11(12-7-9-13(10-8-12)23(2)22)17-16(19)14-5-3-4-6-15(14)18(20)21/h3-11H,1-2H3,(H,17,19).
What are the key properties of N-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide?
N-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide has a molecular weight of 332.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 71909440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).