3-amino-5-phenyl-1-phenylmethoxypentan-2-one;4-methylbenzenesulfonic acid

C25H29NO5S — CID 18676864

IUPAC3-amino-5-phenyl-1-phenylmethoxypentan-2-one;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(CCc1ccccc1)C(=O)COCc1ccccc1
InChIInChI=1S/C18H21NO2.C7H8O3S/c19-17(12-11-15-7-3-1-4-8-15)18(20)14-21-13-16-9-5-2-6-10-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,17H,11-14,19H2;2-5H,1H3,(H,8,9,10)
InChIKeyUFYXLFAWYBHTHY-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.97
Rot. Bonds9

About 3-amino-5-phenyl-1-phenylmethoxypentan-2-one;4-methylbenzenesulfonic acid

3-amino-5-phenyl-1-phenylmethoxypentan-2-one;4-methylbenzenesulfonic acid (PubChem CID 18676864) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is 3-amino-5-phenyl-1-phenylmethoxypentan-2-one;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-amino-5-phenyl-1-phenylmethoxypentan-2-one;4-methylbenzenesulfonic acid
PubChem CID18676864
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name3-amino-5-phenyl-1-phenylmethoxypentan-2-one;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(CCc1ccccc1)C(=O)COCc1ccccc1
InChIInChI=1S/C18H21NO2.C7H8O3S/c19-17(12-11-15-7-3-1-4-8-15)18(20)14-21-13-16-9-5-2-6-10-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,17H,11-14,19H2;2-5H,1H3,(H,8,9,10)
InChIKeyUFYXLFAWYBHTHY-UHFFFAOYSA-N
XLogP3.97
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-phenyl-1-phenylmethoxypentan-2-one;4-methylbenzenesulfonic acid?
The IUPAC name of 3-amino-5-phenyl-1-phenylmethoxypentan-2-one;4-methylbenzenesulfonic acid (CID 18676864) is 3-amino-5-phenyl-1-phenylmethoxypentan-2-one;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-amino-5-phenyl-1-phenylmethoxypentan-2-one;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-amino-5-phenyl-1-phenylmethoxypentan-2-one;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NC(CCc1ccccc1)C(=O)COCc1ccccc1.
What is the InChIKey of 3-amino-5-phenyl-1-phenylmethoxypentan-2-one;4-methylbenzenesulfonic acid?
The InChIKey is UFYXLFAWYBHTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2.C7H8O3S/c19-17(12-11-15-7-3-1-4-8-15)18(20)14-21-13-16-9-5-2-6-10-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,17H,11-14,19H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 3-amino-5-phenyl-1-phenylmethoxypentan-2-one;4-methylbenzenesulfonic acid?
3-amino-5-phenyl-1-phenylmethoxypentan-2-one;4-methylbenzenesulfonic acid has a molecular weight of 455.58 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-phenyl-1-phenylmethoxypentan-2-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 18676864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).