[3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate

C20H18FNO5S — CID 42775425

IUPAC[3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(CN(Cc2ccco2)C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H18FNO5S/c1-28(24,25)27-18-5-2-4-15(12-18)13-22(14-19-6-3-11-26-19)20(23)16-7-9-17(21)10-8-16/h2-12H,13-14H2,1H3
InChIKeyPMHNZUNTHITELN-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.60
Rot. Bonds7

About [3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate

[3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 42775425) has the molecular formula C20H18FNO5S and a molecular weight of 403.43 g/mol. Its IUPAC name is [3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
PubChem CID42775425
Molecular FormulaC20H18FNO5S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Name[3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(CN(Cc2ccco2)C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H18FNO5S/c1-28(24,25)27-18-5-2-4-15(12-18)13-22(14-19-6-3-11-26-19)20(23)16-7-9-17(21)10-8-16/h2-12H,13-14H2,1H3
InChIKeyPMHNZUNTHITELN-UHFFFAOYSA-N
XLogP3.60
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4667822
[5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3379948
[3-[[furan-2-ylmethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775438
[3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4517681
[3-[[2-chloropropanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3496529
[3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 42775429
[3-[[furan-2-ylmethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5179986
[4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3367007
N-(furan-2-ylmethyl)-N-[(3-phenoxyphenyl)methyl]benzamide
CID 42705565
[3-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4245890
[3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 5073921
[3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3655764

Frequently Asked Questions

What is the IUPAC name of [3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate (CID 42775425) is [3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1cccc(CN(Cc2ccco2)C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is PMHNZUNTHITELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO5S/c1-28(24,25)27-18-5-2-4-15(12-18)13-22(14-19-6-3-11-26-19)20(23)16-7-9-17(21)10-8-16/h2-12H,13-14H2,1H3.
What are the key properties of [3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
[3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 403.43 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 42775425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).