[4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C23H28FNO4S — CID 4985494

IUPAC[4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)C1CCCCC1
InChIInChI=1S/C23H28FNO4S/c1-17(2)25(23(26)19-6-4-3-5-7-19)16-18-8-12-21(13-9-18)29-30(27,28)22-14-10-20(24)11-15-22/h8-15,17,19H,3-7,16H2,1-2H3
InChIKeyYHHDMGKIMPHJMW-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.91
Rot. Bonds7

About [4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 4985494) has the molecular formula C23H28FNO4S and a molecular weight of 433.55 g/mol. Its IUPAC name is [4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID4985494
Molecular FormulaC23H28FNO4S
Molecular Weight433.55 g/mol
Exact Mass433.17
IUPAC Name[4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)C1CCCCC1
InChIInChI=1S/C23H28FNO4S/c1-17(2)25(23(26)19-6-4-3-5-7-19)16-18-8-12-21(13-9-18)29-30(27,28)22-14-10-20(24)11-15-22/h8-15,17,19H,3-7,16H2,1-2H3
InChIKeyYHHDMGKIMPHJMW-UHFFFAOYSA-N
XLogP4.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.91
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

[4-[[3-cyclopentylpropanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3455567
[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301917
[4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3297621
[4-[[(2-phenylcyclopropanecarbonyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3981011
[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4564259
[4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3571158
[4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate
CID 4009140
[4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775837
[4-[[[(2S)-butan-2-yl]-(cyclopentanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7411990
N-[(4-aminophenyl)methyl]-N-propan-2-ylcyclohexanecarboxamide
CID 43460030
[3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955458
propan-2-yl 2-[4-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71955724

Frequently Asked Questions

What is the IUPAC name of [4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 4985494) is [4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)C1CCCCC1.
What is the InChIKey of [4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is YHHDMGKIMPHJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO4S/c1-17(2)25(23(26)19-6-4-3-5-7-19)16-18-8-12-21(13-9-18)29-30(27,28)22-14-10-20(24)11-15-22/h8-15,17,19H,3-7,16H2,1-2H3.
What are the key properties of [4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 433.55 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 4985494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).