N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide

C18H16N2O4S — CID 55353964

IUPACN-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12
InChIInChI=1S/C18H16N2O4S/c1-13(17-8-4-6-14-5-2-3-7-18(14)17)19-25(23,24)16-11-9-15(10-12-16)20(21)22/h2-13,19H,1H3
InChIKeyJKGCJIFGWFQHEJ-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.79
Rot. Bonds5

About N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide

N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide (PubChem CID 55353964) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide
PubChem CID55353964
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC NameN-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12
InChIInChI=1S/C18H16N2O4S/c1-13(17-8-4-6-14-5-2-3-7-18(14)17)19-25(23,24)16-11-9-15(10-12-16)20(21)22/h2-13,19H,1H3
InChIKeyJKGCJIFGWFQHEJ-UHFFFAOYSA-N
XLogP3.79
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.79
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-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide 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-(dimethylamino)-2-naphthalen-1-ylethyl]-4-nitrobenzenesulfonamide
CID 16831470
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
N-[(1R)-1-naphthalen-1-ylethyl]-1-(4-nitrophenyl)methanimine
CID 14974267
N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 46799948
(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one
CID 101338138
2-[[(1S)-1-naphthalen-1-ylethyl]amino]-N-(4-nitrophenyl)acetamide
CID 9397574
N-(1-naphthalen-1-ylethyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24636355
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
N-[(1S)-1-naphthalen-1-ylethyl]pyridine-2-sulfonamide
CID 11289932
(3R)-3-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9188900
1-[(1S)-1-(dimethylsulfamoylamino)ethyl]naphthalene
CID 35308399
1-[1-(dimethylsulfamoylamino)ethyl]naphthalene
CID 42955136

Frequently Asked Questions

What is the IUPAC name of N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide (CID 55353964) is N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide is CC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12.
What is the InChIKey of N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide?
The InChIKey is JKGCJIFGWFQHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-13(17-8-4-6-14-5-2-3-7-18(14)17)19-25(23,24)16-11-9-15(10-12-16)20(21)22/h2-13,19H,1H3.
What are the key properties of N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide?
N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide has a molecular weight of 356.40 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 55353964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).