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

C27H21F2NO4S — CID 3619943

IUPAC[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(c1ccccc1)N(Cc1ccc(F)cc1)Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H21F2NO4S/c28-23-11-9-20(10-12-23)18-30(27(31)22-6-2-1-3-7-22)19-21-5-4-8-25(17-21)34-35(32,33)26-15-13-24(29)14-16-26/h1-17H,18-19H2
InChIKeySYUNHMHIMXUKFW-UHFFFAOYSA-N
MW493.53 g/mol
LogP5.58
Rot. Bonds8

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

[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 3619943) has the molecular formula C27H21F2NO4S and a molecular weight of 493.53 g/mol. Its IUPAC name is [3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID3619943
Molecular FormulaC27H21F2NO4S
Molecular Weight493.53 g/mol
Exact Mass493.12
IUPAC Name[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(c1ccccc1)N(Cc1ccc(F)cc1)Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H21F2NO4S/c28-23-11-9-20(10-12-23)18-30(27(31)22-6-2-1-3-7-22)19-21-5-4-8-25(17-21)34-35(32,33)26-15-13-24(29)14-16-26/h1-17H,18-19H2
InChIKeySYUNHMHIMXUKFW-UHFFFAOYSA-N
XLogP5.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 55.58
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-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3577674
[3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955458
[3-[[(4-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4120583
[3-[[(3-chlorobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42664933
[3-[[2-methoxyethyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3624584
[3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4257803
[3-[[(4-bromobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4682077
[3-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4667822
[3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate
CID 31391254
[3-[[[(2R)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519070
[3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110880

Frequently Asked Questions

What is the IUPAC name of [3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 3619943) is [3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is O=C(c1ccccc1)N(Cc1ccc(F)cc1)Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is SYUNHMHIMXUKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2NO4S/c28-23-11-9-20(10-12-23)18-30(27(31)22-6-2-1-3-7-22)19-21-5-4-8-25(17-21)34-35(32,33)26-15-13-24(29)14-16-26/h1-17H,18-19H2.
What are the key properties of [3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 493.53 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 3619943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).