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

C25H23F2NO4S — CID 71955458

IUPAC[3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(C1CCC1)N(Cc1ccc(F)cc1)Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C25H23F2NO4S/c26-21-9-7-18(8-10-21)16-28(25(29)20-4-2-5-20)17-19-3-1-6-23(15-19)32-33(30,31)24-13-11-22(27)12-14-24/h1,3,6-15,20H,2,4-5,16-17H2
InChIKeySZDZBOLJPDLXMI-UHFFFAOYSA-N
MW471.53 g/mol
LogP5.06
Rot. Bonds8

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

[3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 71955458) has the molecular formula C25H23F2NO4S and a molecular weight of 471.53 g/mol. Its IUPAC name is [3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID71955458
Molecular FormulaC25H23F2NO4S
Molecular Weight471.53 g/mol
Exact Mass471.13
IUPAC Name[3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(C1CCC1)N(Cc1ccc(F)cc1)Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C25H23F2NO4S/c26-21-9-7-18(8-10-21)16-28(25(29)20-4-2-5-20)17-19-3-1-6-23(15-19)32-33(30,31)24-13-11-22(27)12-14-24/h1,3,6-15,20H,2,4-5,16-17H2
InChIKeySZDZBOLJPDLXMI-UHFFFAOYSA-N
XLogP5.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.06
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-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71954876
[3-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4245890
[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4564259
[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3619943
[3-[[cyclopropylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71956695
[3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71954865
[3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110880
[3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955473
[3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3269757
[3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42776085
[4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4985494
[4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate
CID 4009140

Frequently Asked Questions

What is the IUPAC name of [3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 71955458) is [3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is O=C(C1CCC1)N(Cc1ccc(F)cc1)Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is SZDZBOLJPDLXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO4S/c26-21-9-7-18(8-10-21)16-28(25(29)20-4-2-5-20)17-19-3-1-6-23(15-19)32-33(30,31)24-13-11-22(27)12-14-24/h1,3,6-15,20H,2,4-5,16-17H2.
What are the key properties of [3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 471.53 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 71955458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).