N-[2-(4-tert-butylphenoxy)ethyl]-2-nitrobenzenesulfonamide

C18H22N2O5S — CID 2287865

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-2-nitrobenzenesulfonamide
SMILESCC(C)(C)c1ccc(OCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H22N2O5S/c1-18(2,3)14-8-10-15(11-9-14)25-13-12-19-26(23,24)17-7-5-4-6-16(17)20(21)22/h4-11,19H,12-13H2,1-3H3
InChIKeyWRBQZQPNJGODDE-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.25
Rot. Bonds7

About N-[2-(4-tert-butylphenoxy)ethyl]-2-nitrobenzenesulfonamide

N-[2-(4-tert-butylphenoxy)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 2287865) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-2-nitrobenzenesulfonamide
PubChem CID2287865
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-2-nitrobenzenesulfonamide
SMILESCC(C)(C)c1ccc(OCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H22N2O5S/c1-18(2,3)14-8-10-15(11-9-14)25-13-12-19-26(23,24)17-7-5-4-6-16(17)20(21)22/h4-11,19H,12-13H2,1-3H3
InChIKeyWRBQZQPNJGODDE-UHFFFAOYSA-N
XLogP3.25
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-tert-butylphenoxy)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2-nitrobenzenesulfonamide (CID 2287865) is N-[2-(4-tert-butylphenoxy)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-2-nitrobenzenesulfonamide is CC(C)(C)c1ccc(OCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is WRBQZQPNJGODDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-18(2,3)14-8-10-15(11-9-14)25-13-12-19-26(23,24)17-7-5-4-6-16(17)20(21)22/h4-11,19H,12-13H2,1-3H3.
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-2-nitrobenzenesulfonamide?
N-[2-(4-tert-butylphenoxy)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 2287865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).