N-[2-(3-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide

C21H18FN3O6S — CID 16961087

IUPACN-[2-(3-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide
SMILESO=C(NCCc1cccc(F)c1)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18FN3O6S/c22-16-3-1-2-14(12-16)10-11-23-21(27)15-4-6-17(7-5-15)24-32(30,31)18-8-9-20(26)19(13-18)25(28)29/h1-9,12-13,24,26H,10-11H2,(H,23,27)
InChIKeyYRPSXYKKUYKQPM-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.21
Rot. Bonds8

About N-[2-(3-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide

N-[2-(3-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide (PubChem CID 16961087) has the molecular formula C21H18FN3O6S and a molecular weight of 459.46 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide
PubChem CID16961087
Molecular FormulaC21H18FN3O6S
Molecular Weight459.46 g/mol
Exact Mass459.09
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide
SMILESO=C(NCCc1cccc(F)c1)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18FN3O6S/c22-16-3-1-2-14(12-16)10-11-23-21(27)15-4-6-17(7-5-15)24-32(30,31)18-8-9-20(26)19(13-18)25(28)29/h1-9,12-13,24,26H,10-11H2,(H,23,27)
InChIKeyYRPSXYKKUYKQPM-UHFFFAOYSA-N
XLogP3.21
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide (CID 16961087) is N-[2-(3-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide is O=C(NCCc1cccc(F)c1)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide?
The InChIKey is YRPSXYKKUYKQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O6S/c22-16-3-1-2-14(12-16)10-11-23-21(27)15-4-6-17(7-5-15)24-32(30,31)18-8-9-20(26)19(13-18)25(28)29/h1-9,12-13,24,26H,10-11H2,(H,23,27).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide?
N-[2-(3-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide has a molecular weight of 459.46 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 16961087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).