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

C22H24FNO4S — CID 71954876

IUPAC[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(C1CCC1)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)CC1CC1
InChIInChI=1S/C22H24FNO4S/c23-19-9-11-21(12-10-19)29(26,27)28-20-6-1-3-17(13-20)15-24(14-16-7-8-16)22(25)18-4-2-5-18/h1,3,6,9-13,16,18H,2,4-5,7-8,14-15H2
InChIKeyRVYPVNUZQCJWIG-UHFFFAOYSA-N
MW417.50 g/mol
LogP4.13
Rot. Bonds8

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

[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 71954876) has the molecular formula C22H24FNO4S and a molecular weight of 417.50 g/mol. Its IUPAC name is [3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID71954876
Molecular FormulaC22H24FNO4S
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Name[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(C1CCC1)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)CC1CC1
InChIInChI=1S/C22H24FNO4S/c23-19-9-11-21(12-10-19)29(26,27)28-20-6-1-3-17(13-20)15-24(14-16-7-8-16)22(25)18-4-2-5-18/h1,3,6,9-13,16,18H,2,4-5,7-8,14-15H2
InChIKeyRVYPVNUZQCJWIG-UHFFFAOYSA-N
XLogP4.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.13
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-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955458
[3-[[cyclopropylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71956695
[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 71955095
[3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71954865
[3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955473
[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4564259
[3-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4245890
[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3619943
[3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110880
[3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42776085
[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135198
[3-[[cyclohexylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4617878

Frequently Asked Questions

What is the IUPAC name of [3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 71954876) is [3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is O=C(C1CCC1)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)CC1CC1.
What is the InChIKey of [3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is RVYPVNUZQCJWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4S/c23-19-9-11-21(12-10-19)29(26,27)28-20-6-1-3-17(13-20)15-24(14-16-7-8-16)22(25)18-4-2-5-18/h1,3,6,9-13,16,18H,2,4-5,7-8,14-15H2.
What are the key properties of [3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 417.50 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 71954876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).