N-[2-(4-fluorophenoxy)ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide

C15H14FN3O7S — CID 30867063

IUPACN-[2-(4-fluorophenoxy)ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)NCCOc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14FN3O7S/c1-10-14(18(20)21)8-13(9-15(10)19(22)23)27(24,25)17-6-7-26-12-4-2-11(16)3-5-12/h2-5,8-9,17H,6-7H2,1H3
InChIKeyGRLUJHAHRKNAST-UHFFFAOYSA-N
MW399.36 g/mol
LogP2.31
Rot. Bonds8

About N-[2-(4-fluorophenoxy)ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide

N-[2-(4-fluorophenoxy)ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide (PubChem CID 30867063) has the molecular formula C15H14FN3O7S and a molecular weight of 399.36 g/mol. Its IUPAC name is N-[2-(4-fluorophenoxy)ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenoxy)ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide
PubChem CID30867063
Molecular FormulaC15H14FN3O7S
Molecular Weight399.36 g/mol
Exact Mass399.05
IUPAC NameN-[2-(4-fluorophenoxy)ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)NCCOc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14FN3O7S/c1-10-14(18(20)21)8-13(9-15(10)19(22)23)27(24,25)17-6-7-26-12-4-2-11(16)3-5-12/h2-5,8-9,17H,6-7H2,1H3
InChIKeyGRLUJHAHRKNAST-UHFFFAOYSA-N
XLogP2.31
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-fluorophenoxy)ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide?
The IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide (CID 30867063) is N-[2-(4-fluorophenoxy)ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-fluorophenoxy)ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide?
The canonical SMILES for N-[2-(4-fluorophenoxy)ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide is Cc1c([N+](=O)[O-])cc(S(=O)(=O)NCCOc2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-fluorophenoxy)ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide?
The InChIKey is GRLUJHAHRKNAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O7S/c1-10-14(18(20)21)8-13(9-15(10)19(22)23)27(24,25)17-6-7-26-12-4-2-11(16)3-5-12/h2-5,8-9,17H,6-7H2,1H3.
What are the key properties of N-[2-(4-fluorophenoxy)ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide?
N-[2-(4-fluorophenoxy)ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide has a molecular weight of 399.36 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenoxy)ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 30867063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).