[4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C24H30FNO5S — CID 5158736

IUPAC[4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOCCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)CCC1CCCC1
InChIInChI=1S/C24H30FNO5S/c1-30-17-16-26(24(27)15-8-19-4-2-3-5-19)18-20-6-11-22(12-7-20)31-32(28,29)23-13-9-21(25)10-14-23/h6-7,9-14,19H,2-5,8,15-18H2,1H3
InChIKeyORXQDAMZYIMONU-UHFFFAOYSA-N
MW463.57 g/mol
LogP4.54
Rot. Bonds11

About [4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 5158736) has the molecular formula C24H30FNO5S and a molecular weight of 463.57 g/mol. Its IUPAC name is [4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID5158736
Molecular FormulaC24H30FNO5S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name[4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOCCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)CCC1CCCC1
InChIInChI=1S/C24H30FNO5S/c1-30-17-16-26(24(27)15-8-19-4-2-3-5-19)18-20-6-11-22(12-7-20)31-32(28,29)23-13-9-21(25)10-14-23/h6-7,9-14,19H,2-5,8,15-18H2,1H3
InChIKeyORXQDAMZYIMONU-UHFFFAOYSA-N
XLogP4.54
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4642457
[4-[[3-cyclopentylpropanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3455567
[4-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4619004
[4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5012510
[4-[[(4-ethylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5178759
[5-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 5218582
[4-[[(3,5-dichlorobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3888304
[4-[[butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3356600
[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3963553
[3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4116049
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3320027
[3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42776085

Frequently Asked Questions

What is the IUPAC name of [4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 5158736) is [4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is COCCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)CCC1CCCC1.
What is the InChIKey of [4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is ORXQDAMZYIMONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO5S/c1-30-17-16-26(24(27)15-8-19-4-2-3-5-19)18-20-6-11-22(12-7-20)31-32(28,29)23-13-9-21(25)10-14-23/h6-7,9-14,19H,2-5,8,15-18H2,1H3.
What are the key properties of [4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 463.57 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 5158736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).