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

C16H17NO4S — CID 174544977

IUPAC[3-(methylamino)-4-propanoylphenyl] benzenesulfonate
SMILESCCC(=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1NC
InChIInChI=1S/C16H17NO4S/c1-3-16(18)14-10-9-12(11-15(14)17-2)21-22(19,20)13-7-5-4-6-8-13/h4-11,17H,3H2,1-2H3
InChIKeyBVDUUDLWRDQXQG-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.09
Rot. Bonds6

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

[3-(methylamino)-4-propanoylphenyl] benzenesulfonate (PubChem CID 174544977) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is [3-(methylamino)-4-propanoylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-(methylamino)-4-propanoylphenyl] benzenesulfonate
PubChem CID174544977
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name[3-(methylamino)-4-propanoylphenyl] benzenesulfonate
SMILESCCC(=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1NC
InChIInChI=1S/C16H17NO4S/c1-3-16(18)14-10-9-12(11-15(14)17-2)21-22(19,20)13-7-5-4-6-8-13/h4-11,17H,3H2,1-2H3
InChIKeyBVDUUDLWRDQXQG-UHFFFAOYSA-N
XLogP3.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.09
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-(methylamino)-4-propanoylphenyl] benzenesulfonate?
The IUPAC name of [3-(methylamino)-4-propanoylphenyl] benzenesulfonate (CID 174544977) is [3-(methylamino)-4-propanoylphenyl] benzenesulfonate.
What is the SMILES notation for [3-(methylamino)-4-propanoylphenyl] benzenesulfonate?
The canonical SMILES for [3-(methylamino)-4-propanoylphenyl] benzenesulfonate is CCC(=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1NC.
What is the InChIKey of [3-(methylamino)-4-propanoylphenyl] benzenesulfonate?
The InChIKey is BVDUUDLWRDQXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-3-16(18)14-10-9-12(11-15(14)17-2)21-22(19,20)13-7-5-4-6-8-13/h4-11,17H,3H2,1-2H3.
What are the key properties of [3-(methylamino)-4-propanoylphenyl] benzenesulfonate?
[3-(methylamino)-4-propanoylphenyl] benzenesulfonate has a molecular weight of 319.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-4-propanoylphenyl] benzenesulfonate is sourced from PubChem (CID 174544977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).