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

C24H24F2N2O4S — CID 5047777

IUPAC[3-[[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)CN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C24H24F2N2O4S/c1-17(2)15-28(24(29)27-21-7-4-6-20(26)14-21)16-18-5-3-8-22(13-18)32-33(30,31)23-11-9-19(25)10-12-23/h3-14,17H,15-16H2,1-2H3,(H,27,29)
InChIKeyODYLZRUULJOFGJ-UHFFFAOYSA-N
MW474.53 g/mol
LogP5.42
Rot. Bonds8

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

[3-[[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 5047777) has the molecular formula C24H24F2N2O4S and a molecular weight of 474.53 g/mol. Its IUPAC name is [3-[[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID5047777
Molecular FormulaC24H24F2N2O4S
Molecular Weight474.53 g/mol
Exact Mass474.14
IUPAC Name[3-[[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)CN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C24H24F2N2O4S/c1-17(2)15-28(24(29)27-21-7-4-6-20(26)14-21)16-18-5-3-8-22(13-18)32-33(30,31)23-11-9-19(25)10-12-23/h3-14,17H,15-16H2,1-2H3,(H,27,29)
InChIKeyODYLZRUULJOFGJ-UHFFFAOYSA-N
XLogP5.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5151865
[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5048276
[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-[[(3-methylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42776091
[3-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3638111
[3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4113114
[3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4197068
[3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4181322
[3-[[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3535924
[3-[[2-methylpropyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
CID 71956747
[3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 42811393

Frequently Asked Questions

What is the IUPAC name of [3-[[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 5047777) is [3-[[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CC(C)CN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)Nc1cccc(F)c1.
What is the InChIKey of [3-[[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is ODYLZRUULJOFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O4S/c1-17(2)15-28(24(29)27-21-7-4-6-20(26)14-21)16-18-5-3-8-22(13-18)32-33(30,31)23-11-9-19(25)10-12-23/h3-14,17H,15-16H2,1-2H3,(H,27,29).
What are the key properties of [3-[[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 474.53 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 5047777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).