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

C23H29FN2O5S — CID 42776085

IUPAC[3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOCCN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C23H29FN2O5S/c1-30-15-14-26(23(27)25-20-7-3-2-4-8-20)17-18-6-5-9-21(16-18)31-32(28,29)22-12-10-19(24)11-13-22/h5-6,9-13,16,20H,2-4,7-8,14-15,17H2,1H3,(H,25,27)
InChIKeyBVBCPTHCXZAUPX-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.08
Rot. Bonds9

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

[3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 42776085) has the molecular formula C23H29FN2O5S and a molecular weight of 464.56 g/mol. Its IUPAC name is [3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID42776085
Molecular FormulaC23H29FN2O5S
Molecular Weight464.56 g/mol
Exact Mass464.18
IUPAC Name[3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOCCN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C23H29FN2O5S/c1-30-15-14-26(23(27)25-20-7-3-2-4-8-20)17-18-6-5-9-21(16-18)31-32(28,29)22-12-10-19(24)11-13-22/h5-6,9-13,16,20H,2-4,7-8,14-15,17H2,1H3,(H,25,27)
InChIKeyBVBCPTHCXZAUPX-UHFFFAOYSA-N
XLogP4.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[cyclohexylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4617878
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3320027
[3-[[(2-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4172143
[3-[[2-methoxyethyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3624584
[3-[[(4-bromobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4682077
[3-[[(3-chlorobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42664933
[3-[[cyclopropylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71956695
[3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3601772
[3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955458
[4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5158736
[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71954876
[3-[[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5019157

Frequently Asked Questions

What is the IUPAC name of [3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 42776085) is [3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is COCCN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)NC1CCCCC1.
What is the InChIKey of [3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is BVBCPTHCXZAUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5S/c1-30-15-14-26(23(27)25-20-7-3-2-4-8-20)17-18-6-5-9-21(16-18)31-32(28,29)22-12-10-19(24)11-13-22/h5-6,9-13,16,20H,2-4,7-8,14-15,17H2,1H3,(H,25,27).
What are the key properties of [3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 464.56 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 42776085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).