(2-methoxyphenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C19H21NO6S — CID 1315417

IUPAC(2-methoxyphenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccccc1OC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H21NO6S/c1-14-7-8-15(19(21)26-17-6-4-3-5-16(17)24-2)13-18(14)27(22,23)20-9-11-25-12-10-20/h3-8,13H,9-12H2,1-2H3
InChIKeyZVXTVNOSCVWRDF-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.24
Rot. Bonds5

About (2-methoxyphenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate

(2-methoxyphenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 1315417) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2-methoxyphenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-methoxyphenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID1315417
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name(2-methoxyphenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccccc1OC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H21NO6S/c1-14-7-8-15(19(21)26-17-6-4-3-5-16(17)24-2)13-18(14)27(22,23)20-9-11-25-12-10-20/h3-8,13H,9-12H2,1-2H3
InChIKeyZVXTVNOSCVWRDF-UHFFFAOYSA-N
XLogP2.24
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.24
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 (2-methoxyphenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2-methoxyphenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 1315417) is (2-methoxyphenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2-methoxyphenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2-methoxyphenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate is COc1ccccc1OC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (2-methoxyphenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is ZVXTVNOSCVWRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-14-7-8-15(19(21)26-17-6-4-3-5-16(17)24-2)13-18(14)27(22,23)20-9-11-25-12-10-20/h3-8,13H,9-12H2,1-2H3.
What are the key properties of (2-methoxyphenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
(2-methoxyphenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 391.45 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 1315417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).