[4-(2-amino-2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate

C22H21NO5S — CID 23034184

IUPAC[4-(2-amino-2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(OCc3ccccc3)C(N)=O)cc2)cc1
InChIInChI=1S/C22H21NO5S/c1-16-7-13-20(14-8-16)29(25,26)28-19-11-9-18(10-12-19)21(22(23)24)27-15-17-5-3-2-4-6-17/h2-14,21H,15H2,1H3,(H2,23,24)
InChIKeyIRZHKLJWHATGPX-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.51
Rot. Bonds8

About [4-(2-amino-2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate

[4-(2-amino-2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 23034184) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is [4-(2-amino-2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(2-amino-2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate
PubChem CID23034184
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name[4-(2-amino-2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(OCc3ccccc3)C(N)=O)cc2)cc1
InChIInChI=1S/C22H21NO5S/c1-16-7-13-20(14-8-16)29(25,26)28-19-11-9-18(10-12-19)21(22(23)24)27-15-17-5-3-2-4-6-17/h2-14,21H,15H2,1H3,(H2,23,24)
InChIKeyIRZHKLJWHATGPX-UHFFFAOYSA-N
XLogP3.51
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.51
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 [4-(2-amino-2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(2-amino-2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate (CID 23034184) is [4-(2-amino-2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(2-amino-2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(2-amino-2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C(OCc3ccccc3)C(N)=O)cc2)cc1.
What is the InChIKey of [4-(2-amino-2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is IRZHKLJWHATGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-16-7-13-20(14-8-16)29(25,26)28-19-11-9-18(10-12-19)21(22(23)24)27-15-17-5-3-2-4-6-17/h2-14,21H,15H2,1H3,(H2,23,24).
What are the key properties of [4-(2-amino-2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate?
[4-(2-amino-2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 411.48 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23034184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).