[4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate

C25H26FNO6S — CID 42775837

IUPAC[4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOc1cccc(OC)c1C(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(C)C
InChIInChI=1S/C25H26FNO6S/c1-17(2)27(25(28)24-22(31-3)6-5-7-23(24)32-4)16-18-8-12-20(13-9-18)33-34(29,30)21-14-10-19(26)11-15-21/h5-15,17H,16H2,1-4H3
InChIKeyMIRUBPOYMTWGBI-UHFFFAOYSA-N
MW487.55 g/mol
LogP4.66
Rot. Bonds9

About [4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 42775837) has the molecular formula C25H26FNO6S and a molecular weight of 487.55 g/mol. Its IUPAC name is [4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID42775837
Molecular FormulaC25H26FNO6S
Molecular Weight487.55 g/mol
Exact Mass487.15
IUPAC Name[4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOc1cccc(OC)c1C(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(C)C
InChIInChI=1S/C25H26FNO6S/c1-17(2)27(25(28)24-22(31-3)6-5-7-23(24)32-4)16-18-8-12-20(13-9-18)33-34(29,30)21-14-10-19(26)11-15-21/h5-15,17H,16H2,1-4H3
InChIKeyMIRUBPOYMTWGBI-UHFFFAOYSA-N
XLogP4.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate with MolForge

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Related Compounds

[5-[[butan-2-yl-(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 3612740
[4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3297621
[4-[[(4-fluorophenyl)methyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3897805
[4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4656321
[4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3571158
[4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92516060
[4-[[[(2R)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92516059
[4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4985494
[3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3577674
[4-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5219274
[3-[[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4088119
[4-[[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135382

Frequently Asked Questions

What is the IUPAC name of [4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 42775837) is [4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate is COc1cccc(OC)c1C(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(C)C.
What is the InChIKey of [4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is MIRUBPOYMTWGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO6S/c1-17(2)27(25(28)24-22(31-3)6-5-7-23(24)32-4)16-18-8-12-20(13-9-18)33-34(29,30)21-14-10-19(26)11-15-21/h5-15,17H,16H2,1-4H3.
What are the key properties of [4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 487.55 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 42775837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).