[5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate

C27H21F4NO6S — CID 4166499

IUPAC[5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
SMILESCOc1ccc(CN(Cc2ccco2)C(=O)c2cccc(C(F)(F)F)c2)cc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H21F4NO6S/c1-36-24-12-7-18(14-25(24)38-39(34,35)23-10-8-21(28)9-11-23)16-32(17-22-6-3-13-37-22)26(33)19-4-2-5-20(15-19)27(29,30)31/h2-15H,16-17H2,1H3
InChIKeyYRRRNHXAPCNURE-UHFFFAOYSA-N
MW563.53 g/mol
LogP6.06
Rot. Bonds9

About [5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate

[5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate (PubChem CID 4166499) has the molecular formula C27H21F4NO6S and a molecular weight of 563.53 g/mol. Its IUPAC name is [5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
PubChem CID4166499
Molecular FormulaC27H21F4NO6S
Molecular Weight563.53 g/mol
Exact Mass563.10
IUPAC Name[5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
SMILESCOc1ccc(CN(Cc2ccco2)C(=O)c2cccc(C(F)(F)F)c2)cc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H21F4NO6S/c1-36-24-12-7-18(14-25(24)38-39(34,35)23-10-8-21(28)9-11-23)16-32(17-22-6-3-13-37-22)26(33)19-4-2-5-20(15-19)27(29,30)31/h2-15H,16-17H2,1H3
InChIKeyYRRRNHXAPCNURE-UHFFFAOYSA-N
XLogP6.06
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.53
LogP ≤ 56.06
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

[5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3379948
[5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4536731
[5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98402937
[3-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4667822
[5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 175511109
[5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71955237
N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 42707930
[5-[[furan-2-ylmethyl(naphthalen-1-ylsulfonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3398056
[2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959622
[3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 42775425
[3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4517681
[5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46135313

Frequently Asked Questions

What is the IUPAC name of [5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate (CID 4166499) is [5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate is COc1ccc(CN(Cc2ccco2)C(=O)c2cccc(C(F)(F)F)c2)cc1OS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The InChIKey is YRRRNHXAPCNURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4NO6S/c1-36-24-12-7-18(14-25(24)38-39(34,35)23-10-8-21(28)9-11-23)16-32(17-22-6-3-13-37-22)26(33)19-4-2-5-20(15-19)27(29,30)31/h2-15H,16-17H2,1H3.
What are the key properties of [5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
[5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate has a molecular weight of 563.53 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 4166499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).