[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C22H26FNO4S — CID 4564259

IUPAC[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCC(C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)C1CCC1
InChIInChI=1S/C22H26FNO4S/c1-3-16(2)24(22(25)18-7-5-8-18)15-17-6-4-9-20(14-17)28-29(26,27)21-12-10-19(23)11-13-21/h4,6,9-14,16,18H,3,5,7-8,15H2,1-2H3
InChIKeyVCDGGIFIBHIRCH-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.52
Rot. Bonds8

About [3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 4564259) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is [3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID4564259
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCC(C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)C1CCC1
InChIInChI=1S/C22H26FNO4S/c1-3-16(2)24(22(25)18-7-5-8-18)15-17-6-4-9-20(14-17)28-29(26,27)21-12-10-19(23)11-13-21/h4,6,9-14,16,18H,3,5,7-8,15H2,1-2H3
InChIKeyVCDGGIFIBHIRCH-UHFFFAOYSA-N
XLogP4.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.52
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-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135198
[3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955458
[3-[[butan-2-yl(dimethylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775948
[3-[[[(2R)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519070
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93010674
[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-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71954876
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519056
[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301917
[3-[[cyclohexylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4617878
[4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4985494

Frequently Asked Questions

What is the IUPAC name of [3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 4564259) is [3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCC(C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)C1CCC1.
What is the InChIKey of [3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is VCDGGIFIBHIRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4S/c1-3-16(2)24(22(25)18-7-5-8-18)15-17-6-4-9-20(14-17)28-29(26,27)21-12-10-19(23)11-13-21/h4,6,9-14,16,18H,3,5,7-8,15H2,1-2H3.
What are the key properties of [3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 419.52 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 4564259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).