N-[2-[(4-fluorophenyl)methoxy]-2-phenylethyl]-2-nitrobenzenesulfonamide

C21H19FN2O5S — CID 171828772

IUPACN-[2-[(4-fluorophenyl)methoxy]-2-phenylethyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCC(OCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H19FN2O5S/c22-18-12-10-16(11-13-18)15-29-20(17-6-2-1-3-7-17)14-23-30(27,28)21-9-5-4-8-19(21)24(25)26/h1-13,20,23H,14-15H2
InChIKeyLHVBDGUGOUYUSI-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.97
Rot. Bonds9

About N-[2-[(4-fluorophenyl)methoxy]-2-phenylethyl]-2-nitrobenzenesulfonamide

N-[2-[(4-fluorophenyl)methoxy]-2-phenylethyl]-2-nitrobenzenesulfonamide (PubChem CID 171828772) has the molecular formula C21H19FN2O5S and a molecular weight of 430.46 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methoxy]-2-phenylethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methoxy]-2-phenylethyl]-2-nitrobenzenesulfonamide
PubChem CID171828772
Molecular FormulaC21H19FN2O5S
Molecular Weight430.46 g/mol
Exact Mass430.10
IUPAC NameN-[2-[(4-fluorophenyl)methoxy]-2-phenylethyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCC(OCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H19FN2O5S/c22-18-12-10-16(11-13-18)15-29-20(17-6-2-1-3-7-17)14-23-30(27,28)21-9-5-4-8-19(21)24(25)26/h1-13,20,23H,14-15H2
InChIKeyLHVBDGUGOUYUSI-UHFFFAOYSA-N
XLogP3.97
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.97
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-[2-[(4-fluorophenyl)methoxy]-2-phenylethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methoxy]-2-phenylethyl]-2-nitrobenzenesulfonamide (CID 171828772) is N-[2-[(4-fluorophenyl)methoxy]-2-phenylethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methoxy]-2-phenylethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methoxy]-2-phenylethyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCC(OCc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methoxy]-2-phenylethyl]-2-nitrobenzenesulfonamide?
The InChIKey is LHVBDGUGOUYUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5S/c22-18-12-10-16(11-13-18)15-29-20(17-6-2-1-3-7-17)14-23-30(27,28)21-9-5-4-8-19(21)24(25)26/h1-13,20,23H,14-15H2.
What are the key properties of N-[2-[(4-fluorophenyl)methoxy]-2-phenylethyl]-2-nitrobenzenesulfonamide?
N-[2-[(4-fluorophenyl)methoxy]-2-phenylethyl]-2-nitrobenzenesulfonamide has a molecular weight of 430.46 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methoxy]-2-phenylethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 171828772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).