[3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate

C22H21NO4S — CID 60538324

IUPAC[3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate
SMILESO=C(NCc1ccccc1)c1cccc(OS(=O)(=O)CCc2ccccc2)c1
InChIInChI=1S/C22H21NO4S/c24-22(23-17-19-10-5-2-6-11-19)20-12-7-13-21(16-20)27-28(25,26)15-14-18-8-3-1-4-9-18/h1-13,16H,14-15,17H2,(H,23,24)
InChIKeyHGCVKIYMGBSKGY-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.57
Rot. Bonds8

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

[3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate (PubChem CID 60538324) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate
PubChem CID60538324
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name[3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate
SMILESO=C(NCc1ccccc1)c1cccc(OS(=O)(=O)CCc2ccccc2)c1
InChIInChI=1S/C22H21NO4S/c24-22(23-17-19-10-5-2-6-11-19)20-12-7-13-21(16-20)27-28(25,26)15-14-18-8-3-1-4-9-18/h1-13,16H,14-15,17H2,(H,23,24)
InChIKeyHGCVKIYMGBSKGY-UHFFFAOYSA-N
XLogP3.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.57
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] 4-fluorobenzenesulfonate
CID 31391254
(3-iodophenyl) 2-phenylethanesulfonate
CID 47315670
[3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536539
[3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate
CID 32940714
3-N-benzyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109054092
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
[3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate
CID 71905444
3-[[(3-phenoxybenzoyl)amino]methyl]benzamide
CID 32636499
N-benzyl-3-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]oxybenzamide
CID 9253337
[3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate
CID 8879154
3-(2-aminoethyl)-N-benzylbenzamide
CID 62591363
N-benzyl-3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzamide
CID 9253229

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate?
The IUPAC name of [3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate (CID 60538324) is [3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate.
What is the SMILES notation for [3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate?
The canonical SMILES for [3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate is O=C(NCc1ccccc1)c1cccc(OS(=O)(=O)CCc2ccccc2)c1.
What is the InChIKey of [3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate?
The InChIKey is HGCVKIYMGBSKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c24-22(23-17-19-10-5-2-6-11-19)20-12-7-13-21(16-20)27-28(25,26)15-14-18-8-3-1-4-9-18/h1-13,16H,14-15,17H2,(H,23,24).
What are the key properties of [3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate?
[3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate has a molecular weight of 395.48 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate is sourced from PubChem (CID 60538324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).