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

C24H32FNO5S — CID 3601772

IUPAC[3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCCC(CC)C(=O)N(CCOC)Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C24H32FNO5S/c1-4-6-9-20(5-2)24(27)26(15-16-30-3)18-19-8-7-10-22(17-19)31-32(28,29)23-13-11-21(25)12-14-23/h7-8,10-14,17,20H,4-6,9,15-16,18H2,1-3H3
InChIKeyREWDBOPTPKTNDK-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.78
Rot. Bonds13

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

[3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 3601772) has the molecular formula C24H32FNO5S and a molecular weight of 465.59 g/mol. Its IUPAC name is [3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID3601772
Molecular FormulaC24H32FNO5S
Molecular Weight465.59 g/mol
Exact Mass465.20
IUPAC Name[3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCCC(CC)C(=O)N(CCOC)Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C24H32FNO5S/c1-4-6-9-20(5-2)24(27)26(15-16-30-3)18-19-8-7-10-22(17-19)31-32(28,29)23-13-11-21(25)12-14-23/h7-8,10-14,17,20H,4-6,9,15-16,18H2,1-3H3
InChIKeyREWDBOPTPKTNDK-UHFFFAOYSA-N
XLogP4.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.78
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-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110892
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3320027
[4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93019397
[3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519045
[3-[[(4-bromobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4682077
[3-[[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3601939
[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
[5-[[[(2S)-2-ethylhexanoyl]-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98402971
[3-[[(2-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4172143
[3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42776085
[4-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4619004

Frequently Asked Questions

What is the IUPAC name of [3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 3601772) is [3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCCCC(CC)C(=O)N(CCOC)Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is REWDBOPTPKTNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO5S/c1-4-6-9-20(5-2)24(27)26(15-16-30-3)18-19-8-7-10-22(17-19)31-32(28,29)23-13-11-21(25)12-14-23/h7-8,10-14,17,20H,4-6,9,15-16,18H2,1-3H3.
What are the key properties of [3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 465.59 g/mol, XLogP of 4.78, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 3601772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).