[5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate

C24H27FN2O6S — CID 4536731

IUPAC[5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
SMILESCOc1ccc(CN(Cc2ccco2)C(=O)NC(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O6S/c1-24(2,3)26-23(28)27(16-19-6-5-13-32-19)15-17-7-12-21(31-4)22(14-17)33-34(29,30)20-10-8-18(25)9-11-20/h5-14H,15-16H2,1-4H3,(H,26,28)
InChIKeyWEZBSEHQKVTLDL-UHFFFAOYSA-N
MW490.55 g/mol
LogP4.71
Rot. Bonds8

About [5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate

[5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate (PubChem CID 4536731) has the molecular formula C24H27FN2O6S and a molecular weight of 490.55 g/mol. Its IUPAC name is [5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
PubChem CID4536731
Molecular FormulaC24H27FN2O6S
Molecular Weight490.55 g/mol
Exact Mass490.16
IUPAC Name[5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
SMILESCOc1ccc(CN(Cc2ccco2)C(=O)NC(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O6S/c1-24(2,3)26-23(28)27(16-19-6-5-13-32-19)15-17-7-12-21(31-4)22(14-17)33-34(29,30)20-10-8-18(25)9-11-20/h5-14H,15-16H2,1-4H3,(H,26,28)
InChIKeyWEZBSEHQKVTLDL-UHFFFAOYSA-N
XLogP4.71
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4166499
[5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3379948
[5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71955237
[5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46135313
[5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123678
[5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 175511109
[3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4517681
[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42812230
[5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4537719
[3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
CID 71956720
[3-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4667822
[5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98402937

Frequently Asked Questions

What is the IUPAC name of [5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate (CID 4536731) is [5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate is COc1ccc(CN(Cc2ccco2)C(=O)NC(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The InChIKey is WEZBSEHQKVTLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O6S/c1-24(2,3)26-23(28)27(16-19-6-5-13-32-19)15-17-7-12-21(31-4)22(14-17)33-34(29,30)20-10-8-18(25)9-11-20/h5-14H,15-16H2,1-4H3,(H,26,28).
What are the key properties of [5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
[5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate has a molecular weight of 490.55 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 4536731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).