[2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate

C20H16FNO4S — CID 32939786

IUPAC[2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate
SMILESO=C(NCc1ccccc1)c1ccccc1OS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C20H16FNO4S/c21-16-9-6-10-17(13-16)27(24,25)26-19-12-5-4-11-18(19)20(23)22-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,22,23)
InChIKeyRVAPMJLIFAKNFX-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.52
Rot. Bonds6

About [2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate

[2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate (PubChem CID 32939786) has the molecular formula C20H16FNO4S and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate.

Molecular Properties

Compound Name[2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate
PubChem CID32939786
Molecular FormulaC20H16FNO4S
Molecular Weight385.42 g/mol
Exact Mass385.08
IUPAC Name[2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate
SMILESO=C(NCc1ccccc1)c1ccccc1OS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C20H16FNO4S/c21-16-9-6-10-17(13-16)27(24,25)26-19-12-5-4-11-18(19)20(23)22-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,22,23)
InChIKeyRVAPMJLIFAKNFX-UHFFFAOYSA-N
XLogP3.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-propanoylphenyl) 3-fluorobenzenesulfonate
CID 18170869
[2-(benzylcarbamoyl)phenyl] 2-bromobenzenesulfonate
CID 31391053
[3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate
CID 31391254
N-benzyl-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]benzamide
CID 7981561
N-benzyl-2-(difluoromethoxy)benzamide
CID 40548463
N-benzyl-2-(trifluoromethoxy)benzamide
CID 174848356
N-[(3-fluorophenyl)methyl]-2-iodobenzamide
CID 46447840
N-benzyl-2-[[4-[[2-(benzylcarbamoyl)phenoxy]methyl]phenyl]methoxy]benzamide
CID 101339913
N-benzyl-3-[(3-fluorophenyl)sulfamoyl]benzamide
CID 109064538
[4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55577153
(3-fluorophenyl)methanamine;N-[(3-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride
CID 167669044
2-(4-fluorobenzoyl)-N-[(3-sulfamoylphenyl)methyl]benzamide
CID 32566324

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate?
The IUPAC name of [2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate (CID 32939786) is [2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate.
What is the SMILES notation for [2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate?
The canonical SMILES for [2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate is O=C(NCc1ccccc1)c1ccccc1OS(=O)(=O)c1cccc(F)c1.
What is the InChIKey of [2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate?
The InChIKey is RVAPMJLIFAKNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO4S/c21-16-9-6-10-17(13-16)27(24,25)26-19-12-5-4-11-18(19)20(23)22-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,22,23).
What are the key properties of [2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate?
[2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate has a molecular weight of 385.42 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate is sourced from PubChem (CID 32939786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).