[3-[[2-methoxyethyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate

C24H24FNO6S2 — CID 6262452

IUPAC[3-[[2-methoxyethyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOCCN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H24FNO6S2/c1-31-16-15-26(33(27,28)17-14-20-6-3-2-4-7-20)19-21-8-5-9-23(18-21)32-34(29,30)24-12-10-22(25)11-13-24/h2-14,17-18H,15-16,19H2,1H3/b17-14+
InChIKeyPMKNQEPQIMGQIM-SAPNQHFASA-N
MW505.59 g/mol
LogP4.04
Rot. Bonds11

About [3-[[2-methoxyethyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[2-methoxyethyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 6262452) has the molecular formula C24H24FNO6S2 and a molecular weight of 505.59 g/mol. Its IUPAC name is [3-[[2-methoxyethyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[2-methoxyethyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID6262452
Molecular FormulaC24H24FNO6S2
Molecular Weight505.59 g/mol
Exact Mass505.10
IUPAC Name[3-[[2-methoxyethyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOCCN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H24FNO6S2/c1-31-16-15-26(33(27,28)17-14-20-6-3-2-4-7-20)19-21-8-5-9-23(18-21)32-34(29,30)24-12-10-22(25)11-13-24/h2-14,17-18H,15-16,19H2,1H3/b17-14+
InChIKeyPMKNQEPQIMGQIM-SAPNQHFASA-N
XLogP4.04
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3601939
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3320027
[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-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3601772
[3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3577674
(E)-N-[[3-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methyl]-2-phenyl-N-(pyridin-4-ylmethyl)ethenesulfonamide
CID 26276857
[3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4107032
[3-[[(2-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4172143
[3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42776085
[3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519045

Frequently Asked Questions

What is the IUPAC name of [3-[[2-methoxyethyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[2-methoxyethyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 6262452) is [3-[[2-methoxyethyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[2-methoxyethyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[2-methoxyethyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate is COCCN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)S(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of [3-[[2-methoxyethyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is PMKNQEPQIMGQIM-SAPNQHFASA-N. The full InChI is InChI=1S/C24H24FNO6S2/c1-31-16-15-26(33(27,28)17-14-20-6-3-2-4-7-20)19-21-8-5-9-23(18-21)32-34(29,30)24-12-10-22(25)11-13-24/h2-14,17-18H,15-16,19H2,1H3/b17-14+.
What are the key properties of [3-[[2-methoxyethyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[2-methoxyethyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 505.59 g/mol, XLogP of 4.04, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-methoxyethyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 6262452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).