[4-[[(4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate

C23H21FN2O6S — CID 3934445

IUPAC[4-[[(4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21FN2O6S/c1-16(2)25(23(27)18-5-9-20(10-6-18)26(28)29)15-17-3-11-21(12-4-17)32-33(30,31)22-13-7-19(24)8-14-22/h3-14,16H,15H2,1-2H3
InChIKeyVMXVKJXSKSJULJ-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.55
Rot. Bonds8

About [4-[[(4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[(4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 3934445) has the molecular formula C23H21FN2O6S and a molecular weight of 472.49 g/mol. Its IUPAC name is [4-[[(4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[(4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID3934445
Molecular FormulaC23H21FN2O6S
Molecular Weight472.49 g/mol
Exact Mass472.11
IUPAC Name[4-[[(4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21FN2O6S/c1-16(2)25(23(27)18-5-9-20(10-6-18)26(28)29)15-17-3-11-21(12-4-17)32-33(30,31)22-13-7-19(24)8-14-22/h3-14,16H,15H2,1-2H3
InChIKeyVMXVKJXSKSJULJ-UHFFFAOYSA-N
XLogP4.55
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 54.55
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[(4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 3934445) is [4-[[(4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[(4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[(4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate is CC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[[(4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is VMXVKJXSKSJULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O6S/c1-16(2)25(23(27)18-5-9-20(10-6-18)26(28)29)15-17-3-11-21(12-4-17)32-33(30,31)22-13-7-19(24)8-14-22/h3-14,16H,15H2,1-2H3.
What are the key properties of [4-[[(4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[(4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 472.49 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 3934445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).