(4-propan-2-ylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate

C22H27NO6S — CID 24979233

IUPAC(4-propan-2-ylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(C(C)C)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H27NO6S/c1-16(2)18-5-7-19(8-6-18)29-22(24)15-17-4-9-20(27-3)21(14-17)30(25,26)23-10-12-28-13-11-23/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyFHZXJSHSIJVDSZ-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.99
Rot. Bonds7

About (4-propan-2-ylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate

(4-propan-2-ylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate (PubChem CID 24979233) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
PubChem CID24979233
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Name(4-propan-2-ylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(C(C)C)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H27NO6S/c1-16(2)18-5-7-19(8-6-18)29-22(24)15-17-4-9-20(27-3)21(14-17)30(25,26)23-10-12-28-13-11-23/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyFHZXJSHSIJVDSZ-UHFFFAOYSA-N
XLogP2.99
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
The IUPAC name of (4-propan-2-ylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate (CID 24979233) is (4-propan-2-ylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate.
What is the SMILES notation for (4-propan-2-ylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
The canonical SMILES for (4-propan-2-ylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate is COc1ccc(CC(=O)Oc2ccc(C(C)C)cc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (4-propan-2-ylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
The InChIKey is FHZXJSHSIJVDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-16(2)18-5-7-19(8-6-18)29-22(24)15-17-4-9-20(27-3)21(14-17)30(25,26)23-10-12-28-13-11-23/h4-9,14,16H,10-13,15H2,1-3H3.
What are the key properties of (4-propan-2-ylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
(4-propan-2-ylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate has a molecular weight of 433.53 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate is sourced from PubChem (CID 24979233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).