[3-[[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C25H23FN2O6S2 — CID 3683692

IUPAC[3-[[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOCCN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C25H23FN2O6S2/c1-33-16-15-28(35(29,30)24-9-3-6-20-7-4-14-27-25(20)24)18-19-5-2-8-22(17-19)34-36(31,32)23-12-10-21(26)11-13-23/h2-14,17H,15-16,18H2,1H3
InChIKeyKEBGVWZFRCEJMA-UHFFFAOYSA-N
MW530.60 g/mol
LogP3.98
Rot. Bonds10

About [3-[[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 3683692) has the molecular formula C25H23FN2O6S2 and a molecular weight of 530.60 g/mol. Its IUPAC name is [3-[[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID3683692
Molecular FormulaC25H23FN2O6S2
Molecular Weight530.60 g/mol
Exact Mass530.10
IUPAC Name[3-[[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOCCN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C25H23FN2O6S2/c1-33-16-15-28(35(29,30)24-9-3-6-20-7-4-14-27-25(20)24)18-19-5-2-8-22(17-19)34-36(31,32)23-12-10-21(26)11-13-23/h2-14,17H,15-16,18H2,1H3
InChIKeyKEBGVWZFRCEJMA-UHFFFAOYSA-N
XLogP3.98
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [3-[[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 3683692) is [3-[[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is COCCN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of [3-[[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is KEBGVWZFRCEJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O6S2/c1-33-16-15-28(35(29,30)24-9-3-6-20-7-4-14-27-25(20)24)18-19-5-2-8-22(17-19)34-36(31,32)23-12-10-21(26)11-13-23/h2-14,17H,15-16,18H2,1H3.
What are the key properties of [3-[[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 530.60 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 3683692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).