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[4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate

C22H26FNO4S — CID 4009140

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CN(Cc2ccc(F)cc2)C(=O)C2CCCCC2)cc1
InChIInChI=1S/C22H26FNO4S/c1-29(26,27)28-21-13-9-18(10-14-21)16-24(15-17-7-11-20(23)12-8-17)22(25)19-5-3-2-4-6-19/h7-14,19H,2-6,15-16H2,1H3
InChIKeyGJRBBNVMSRRZMX-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.27
Rot. Bonds7

About [4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate

[4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 4009140) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is [4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate
PubChem CID4009140
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name[4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CN(Cc2ccc(F)cc2)C(=O)C2CCCCC2)cc1
InChIInChI=1S/C22H26FNO4S/c1-29(26,27)28-21-13-9-18(10-14-21)16-24(15-17-7-11-20(23)12-8-17)22(25)19-5-3-2-4-6-19/h7-14,19H,2-6,15-16H2,1H3
InChIKeyGJRBBNVMSRRZMX-UHFFFAOYSA-N
XLogP4.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of [4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate (CID 4009140) is [4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(CN(Cc2ccc(F)cc2)C(=O)C2CCCCC2)cc1.
What is the InChIKey of [4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is GJRBBNVMSRRZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4S/c1-29(26,27)28-21-13-9-18(10-14-21)16-24(15-17-7-11-20(23)12-8-17)22(25)19-5-3-2-4-6-19/h7-14,19H,2-6,15-16H2,1H3.
What are the key properties of [4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate?
[4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 419.52 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4009140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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