[3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate

C20H16FNO4S — CID 31391254

IUPAC[3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate
SMILESO=C(NCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H16FNO4S/c21-17-9-11-19(12-10-17)27(24,25)26-18-8-4-7-16(13-18)20(23)22-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,22,23)
InChIKeyGNACNFAMVFCBKS-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.52
Rot. Bonds6

About [3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate

[3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate (PubChem CID 31391254) has the molecular formula C20H16FNO4S and a molecular weight of 385.42 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate
PubChem CID31391254
Molecular FormulaC20H16FNO4S
Molecular Weight385.42 g/mol
Exact Mass385.08
IUPAC Name[3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate
SMILESO=C(NCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H16FNO4S/c21-17-9-11-19(12-10-17)27(24,25)26-18-8-4-7-16(13-18)20(23)22-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,22,23)
InChIKeyGNACNFAMVFCBKS-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

[3-(benzylcarbamoyl)phenyl] 2,4-dioxo-1H-quinazoline-6-sulfonate
CID 55559997
[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3619943
[3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate
CID 60538324
[3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate
CID 32940714
[3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3577674
[3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate
CID 8879154
N-benzyl-3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzamide
CID 9253229
[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5048276
[3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate
CID 71905444
[2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate
CID 32939786
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
N-[(4-fluorophenyl)methyl]-3-(methoxymethyl)benzamide
CID 7603190

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate (CID 31391254) is [3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate is O=C(NCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate?
The InChIKey is GNACNFAMVFCBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO4S/c21-17-9-11-19(12-10-17)27(24,25)26-18-8-4-7-16(13-18)20(23)22-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,22,23).
What are the key properties of [3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate?
[3-(benzylcarbamoyl)phenyl] 4-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 [3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 31391254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).