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

C23H22FNO4S — CID 3577674

IUPAC[3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccccc1
InChIInChI=1S/C23H22FNO4S/c1-17(2)25(23(26)19-8-4-3-5-9-19)16-18-7-6-10-21(15-18)29-30(27,28)22-13-11-20(24)12-14-22/h3-15,17H,16H2,1-2H3
InChIKeyPBVHBJGHKOROOP-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.64
Rot. Bonds7

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

[3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 3577674) has the molecular formula C23H22FNO4S and a molecular weight of 427.50 g/mol. Its IUPAC name is [3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID3577674
Molecular FormulaC23H22FNO4S
Molecular Weight427.50 g/mol
Exact Mass427.13
IUPAC Name[3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccccc1
InChIInChI=1S/C23H22FNO4S/c1-17(2)25(23(26)19-8-4-3-5-9-19)16-18-7-6-10-21(15-18)29-30(27,28)22-13-11-20(24)12-14-22/h3-15,17H,16H2,1-2H3
InChIKeyPBVHBJGHKOROOP-UHFFFAOYSA-N
XLogP4.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.64
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-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5048276
[3-[[[(2R)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519070
[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3619943
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93010674
[3-[[butan-2-yl(dimethylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775948
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5169794
[3-[[(2-chloro-4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4051104
[3-[[(4-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4120583
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519056
[3-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519061
[3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519060
[3-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3638111

Frequently Asked Questions

What is the IUPAC name of [3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 3577674) is [3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CC(C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccccc1.
What is the InChIKey of [3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is PBVHBJGHKOROOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4S/c1-17(2)25(23(26)19-8-4-3-5-9-19)16-18-7-6-10-21(15-18)29-30(27,28)22-13-11-20(24)12-14-22/h3-15,17H,16H2,1-2H3.
What are the key properties of [3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 427.50 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 3577674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).