[2-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate

C24H24FNO6S — CID 71956851

IUPAC[2-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccccc2CN(Cc2ccco2)C(=O)C2CCC2)cc1F
InChIInChI=1S/C24H24FNO6S/c1-30-23-12-11-20(14-21(23)25)33(28,29)32-22-10-3-2-6-18(22)15-26(16-19-9-5-13-31-19)24(27)17-7-4-8-17/h2-3,5-6,9-14,17H,4,7-8,15-16H2,1H3
InChIKeyYXNZFRYJWLTTDH-UHFFFAOYSA-N
MW473.52 g/mol
LogP4.52
Rot. Bonds9

About [2-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate

[2-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate (PubChem CID 71956851) has the molecular formula C24H24FNO6S and a molecular weight of 473.52 g/mol. Its IUPAC name is [2-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[2-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
PubChem CID71956851
Molecular FormulaC24H24FNO6S
Molecular Weight473.52 g/mol
Exact Mass473.13
IUPAC Name[2-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccccc2CN(Cc2ccco2)C(=O)C2CCC2)cc1F
InChIInChI=1S/C24H24FNO6S/c1-30-23-12-11-20(14-21(23)25)33(28,29)32-22-10-3-2-6-18(22)15-26(16-19-9-5-13-31-19)24(27)17-7-4-8-17/h2-3,5-6,9-14,17H,4,7-8,15-16H2,1H3
InChIKeyYXNZFRYJWLTTDH-UHFFFAOYSA-N
XLogP4.52
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 54.52
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-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
CID 71956720
[3-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4245890
[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42812230
[3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3269757
[2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959622
[2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959632
N-benzyl-N-(furan-2-ylmethyl)cyclopentanecarboxamide
CID 52894765
[2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135284
[5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4536731
2-chloro-N-(furan-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 39402827
[5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71955237
[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71955427

Frequently Asked Questions

What is the IUPAC name of [2-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate?
The IUPAC name of [2-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate (CID 71956851) is [2-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate.
What is the SMILES notation for [2-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate?
The canonical SMILES for [2-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccccc2CN(Cc2ccco2)C(=O)C2CCC2)cc1F.
What is the InChIKey of [2-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate?
The InChIKey is YXNZFRYJWLTTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO6S/c1-30-23-12-11-20(14-21(23)25)33(28,29)32-22-10-3-2-6-18(22)15-26(16-19-9-5-13-31-19)24(27)17-7-4-8-17/h2-3,5-6,9-14,17H,4,7-8,15-16H2,1H3.
What are the key properties of [2-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate?
[2-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate has a molecular weight of 473.52 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate is sourced from PubChem (CID 71956851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).