[3-(benzylamino)-4-propanoylphenyl] benzenesulfonate

C22H21NO4S — CID 174559571

IUPAC[3-(benzylamino)-4-propanoylphenyl] benzenesulfonate
SMILESCCC(=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1NCc1ccccc1
InChIInChI=1S/C22H21NO4S/c1-2-22(24)20-14-13-18(27-28(25,26)19-11-7-4-8-12-19)15-21(20)23-16-17-9-5-3-6-10-17/h3-15,23H,2,16H2,1H3
InChIKeyIYHIMKTXFQKBRF-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.66
Rot. Bonds8

About [3-(benzylamino)-4-propanoylphenyl] benzenesulfonate

[3-(benzylamino)-4-propanoylphenyl] benzenesulfonate (PubChem CID 174559571) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is [3-(benzylamino)-4-propanoylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-(benzylamino)-4-propanoylphenyl] benzenesulfonate
PubChem CID174559571
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name[3-(benzylamino)-4-propanoylphenyl] benzenesulfonate
SMILESCCC(=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1NCc1ccccc1
InChIInChI=1S/C22H21NO4S/c1-2-22(24)20-14-13-18(27-28(25,26)19-11-7-4-8-12-19)15-21(20)23-16-17-9-5-3-6-10-17/h3-15,23H,2,16H2,1H3
InChIKeyIYHIMKTXFQKBRF-UHFFFAOYSA-N
XLogP4.66
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(benzylamino)-4-propanoylphenyl] benzenesulfonate?
The IUPAC name of [3-(benzylamino)-4-propanoylphenyl] benzenesulfonate (CID 174559571) is [3-(benzylamino)-4-propanoylphenyl] benzenesulfonate.
What is the SMILES notation for [3-(benzylamino)-4-propanoylphenyl] benzenesulfonate?
The canonical SMILES for [3-(benzylamino)-4-propanoylphenyl] benzenesulfonate is CCC(=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1NCc1ccccc1.
What is the InChIKey of [3-(benzylamino)-4-propanoylphenyl] benzenesulfonate?
The InChIKey is IYHIMKTXFQKBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-2-22(24)20-14-13-18(27-28(25,26)19-11-7-4-8-12-19)15-21(20)23-16-17-9-5-3-6-10-17/h3-15,23H,2,16H2,1H3.
What are the key properties of [3-(benzylamino)-4-propanoylphenyl] benzenesulfonate?
[3-(benzylamino)-4-propanoylphenyl] benzenesulfonate has a molecular weight of 395.48 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylamino)-4-propanoylphenyl] benzenesulfonate is sourced from PubChem (CID 174559571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).