[5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

C21H20FNO6S — CID 3379948

IUPAC[5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1ccc(CN(Cc2ccco2)C(=O)c2ccc(F)cc2)cc1OS(C)(=O)=O
InChIInChI=1S/C21H20FNO6S/c1-27-19-10-5-15(12-20(19)29-30(2,25)26)13-23(14-18-4-3-11-28-18)21(24)16-6-8-17(22)9-7-16/h3-12H,13-14H2,1-2H3
InChIKeyLSQCVCHKAQFLGP-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.61
Rot. Bonds8

About [5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

[5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 3379948) has the molecular formula C21H20FNO6S and a molecular weight of 433.46 g/mol. Its IUPAC name is [5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID3379948
Molecular FormulaC21H20FNO6S
Molecular Weight433.46 g/mol
Exact Mass433.10
IUPAC Name[5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1ccc(CN(Cc2ccco2)C(=O)c2ccc(F)cc2)cc1OS(C)(=O)=O
InChIInChI=1S/C21H20FNO6S/c1-27-19-10-5-15(12-20(19)29-30(2,25)26)13-23(14-18-4-3-11-28-18)21(24)16-6-8-17(22)9-7-16/h3-12H,13-14H2,1-2H3
InChIKeyLSQCVCHKAQFLGP-UHFFFAOYSA-N
XLogP3.61
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.61
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-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 42775425
[5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3959774
[5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4166499
[5-[[[(2R)-2-chloropropanoyl]-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7260573
[5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123678
[4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3367007
[5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4536731
[5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4537719
[3-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4667822
N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 42707930
[5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71955237
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 4544339

Frequently Asked Questions

What is the IUPAC name of [5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (CID 3379948) is [5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is COc1ccc(CN(Cc2ccco2)C(=O)c2ccc(F)cc2)cc1OS(C)(=O)=O.
What is the InChIKey of [5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is LSQCVCHKAQFLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO6S/c1-27-19-10-5-15(12-20(19)29-30(2,25)26)13-23(14-18-4-3-11-28-18)21(24)16-6-8-17(22)9-7-16/h3-12H,13-14H2,1-2H3.
What are the key properties of [5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
[5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 433.46 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 3379948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).