N-(4-ethoxy-2-nitrophenyl)-4-methylbenzenesulfonamide

C15H16N2O5S — CID 2851114

IUPACN-(4-ethoxy-2-nitrophenyl)-4-methylbenzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O5S/c1-3-22-12-6-9-14(15(10-12)17(18)19)16-23(20,21)13-7-4-11(2)5-8-13/h4-10,16H,3H2,1-2H3
InChIKeyODAGJAULORYIBP-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.10
Rot. Bonds6

About N-(4-ethoxy-2-nitrophenyl)-4-methylbenzenesulfonamide

N-(4-ethoxy-2-nitrophenyl)-4-methylbenzenesulfonamide (PubChem CID 2851114) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is N-(4-ethoxy-2-nitrophenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethoxy-2-nitrophenyl)-4-methylbenzenesulfonamide
PubChem CID2851114
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC NameN-(4-ethoxy-2-nitrophenyl)-4-methylbenzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O5S/c1-3-22-12-6-9-14(15(10-12)17(18)19)16-23(20,21)13-7-4-11(2)5-8-13/h4-10,16H,3H2,1-2H3
InChIKeyODAGJAULORYIBP-UHFFFAOYSA-N
XLogP3.10
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-ethoxy-2-nitrophenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-ethoxy-2-nitrophenyl)-4-methylbenzenesulfonamide (CID 2851114) is N-(4-ethoxy-2-nitrophenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-ethoxy-2-nitrophenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-ethoxy-2-nitrophenyl)-4-methylbenzenesulfonamide is CCOc1ccc(NS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-ethoxy-2-nitrophenyl)-4-methylbenzenesulfonamide?
The InChIKey is ODAGJAULORYIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-3-22-12-6-9-14(15(10-12)17(18)19)16-23(20,21)13-7-4-11(2)5-8-13/h4-10,16H,3H2,1-2H3.
What are the key properties of N-(4-ethoxy-2-nitrophenyl)-4-methylbenzenesulfonamide?
N-(4-ethoxy-2-nitrophenyl)-4-methylbenzenesulfonamide has a molecular weight of 336.37 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-2-nitrophenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 2851114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).