N-(2-ethylphenyl)-2-methyl-5-nitrobenzenesulfonamide

C15H16N2O4S — CID 2921326

IUPACN-(2-ethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCCc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H16N2O4S/c1-3-12-6-4-5-7-14(12)16-22(20,21)15-10-13(17(18)19)9-8-11(15)2/h4-10,16H,3H2,1-2H3
InChIKeyXIWLFHUOFMMGSH-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.27
Rot. Bonds5

About N-(2-ethylphenyl)-2-methyl-5-nitrobenzenesulfonamide

N-(2-ethylphenyl)-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 2921326) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
PubChem CID2921326
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC NameN-(2-ethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCCc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H16N2O4S/c1-3-12-6-4-5-7-14(12)16-22(20,21)15-10-13(17(18)19)9-8-11(15)2/h4-10,16H,3H2,1-2H3
InChIKeyXIWLFHUOFMMGSH-UHFFFAOYSA-N
XLogP3.27
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.27
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2-ethylphenyl)-2-methyl-5-nitrobenzenesulfonamide (CID 2921326) is N-(2-ethylphenyl)-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-ethylphenyl)-2-methyl-5-nitrobenzenesulfonamide is CCc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-(2-ethylphenyl)-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is XIWLFHUOFMMGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-3-12-6-4-5-7-14(12)16-22(20,21)15-10-13(17(18)19)9-8-11(15)2/h4-10,16H,3H2,1-2H3.
What are the key properties of N-(2-ethylphenyl)-2-methyl-5-nitrobenzenesulfonamide?
N-(2-ethylphenyl)-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 320.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 2921326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).