[3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

C25H34FNO5S — CID 92519045

IUPAC[3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOCCN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)C[C@H](C)CC(C)(C)C
InChIInChI=1S/C25H34FNO5S/c1-19(17-25(2,3)4)15-24(28)27(13-14-31-5)18-20-7-6-8-22(16-20)32-33(29,30)23-11-9-21(26)10-12-23/h6-12,16,19H,13-15,17-18H2,1-5H3/t19-/m0/s1
InChIKeyFWGCFXASLYMZDK-IBGZPJMESA-N
MW479.61 g/mol
LogP5.03
Rot. Bonds11

About [3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 92519045) has the molecular formula C25H34FNO5S and a molecular weight of 479.61 g/mol. Its IUPAC name is [3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID92519045
Molecular FormulaC25H34FNO5S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC Name[3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOCCN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)C[C@H](C)CC(C)(C)C
InChIInChI=1S/C25H34FNO5S/c1-19(17-25(2,3)4)15-24(28)27(13-14-31-5)18-20-7-6-8-22(16-20)32-33(29,30)23-11-9-21(26)10-12-23/h6-12,16,19H,13-15,17-18H2,1-5H3/t19-/m0/s1
InChIKeyFWGCFXASLYMZDK-IBGZPJMESA-N
XLogP5.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.03
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

[3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate
CID 42775459
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3320027
[3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3601772
[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-[[2-methoxyethyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3624584
[3-[[(2-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4172143
[3-[[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3601939
[3-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519061
[3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519060
[4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3419767
[3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42776085

Frequently Asked Questions

What is the IUPAC name of [3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 92519045) is [3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is COCCN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)C[C@H](C)CC(C)(C)C.
What is the InChIKey of [3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is FWGCFXASLYMZDK-IBGZPJMESA-N. The full InChI is InChI=1S/C25H34FNO5S/c1-19(17-25(2,3)4)15-24(28)27(13-14-31-5)18-20-7-6-8-22(16-20)32-33(29,30)23-11-9-21(26)10-12-23/h6-12,16,19H,13-15,17-18H2,1-5H3/t19-/m0/s1.
What are the key properties of [3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 479.61 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 92519045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).