[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C24H24FNO4S — CID 5048276

IUPAC[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)CN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccccc1
InChIInChI=1S/C24H24FNO4S/c1-18(2)16-26(24(27)20-8-4-3-5-9-20)17-19-7-6-10-22(15-19)30-31(28,29)23-13-11-21(25)12-14-23/h3-15,18H,16-17H2,1-2H3
InChIKeyZEGATGRPGFFOIA-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.89
Rot. Bonds8

About [3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 5048276) has the molecular formula C24H24FNO4S and a molecular weight of 441.52 g/mol. Its IUPAC name is [3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID5048276
Molecular FormulaC24H24FNO4S
Molecular Weight441.52 g/mol
Exact Mass441.14
IUPAC Name[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)CN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccccc1
InChIInChI=1S/C24H24FNO4S/c1-18(2)16-26(24(27)20-8-4-3-5-9-20)17-19-7-6-10-22(15-19)30-31(28,29)23-13-11-21(25)12-14-23/h3-15,18H,16-17H2,1-2H3
InChIKeyZEGATGRPGFFOIA-UHFFFAOYSA-N
XLogP4.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(4-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4120583
[3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4257803
[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3619943
[3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3577674
[3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4299123
[4-[[(3-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3540292
[3-[[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5047777
[3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5081603
[3-[[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5151865
[3-[[[(2R)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519070
[3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 42811393
[3-[[2-methoxyethyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3624584

Frequently Asked Questions

What is the IUPAC name of [3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 5048276) is [3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CC(C)CN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccccc1.
What is the InChIKey of [3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is ZEGATGRPGFFOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO4S/c1-18(2)16-26(24(27)20-8-4-3-5-9-20)17-19-7-6-10-22(15-19)30-31(28,29)23-13-11-21(25)12-14-23/h3-15,18H,16-17H2,1-2H3.
What are the key properties of [3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 441.52 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 5048276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).