(2-bromo-4-methylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate

C20H22BrNO6S — CID 24980235

IUPAC(2-bromo-4-methylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(C)cc2Br)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H22BrNO6S/c1-14-3-5-17(16(21)11-14)28-20(23)13-15-4-6-18(26-2)19(12-15)29(24,25)22-7-9-27-10-8-22/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyGTWCFBXEPAEMAL-UHFFFAOYSA-N
MW484.37 g/mol
LogP2.94
Rot. Bonds6

About (2-bromo-4-methylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate

(2-bromo-4-methylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate (PubChem CID 24980235) has the molecular formula C20H22BrNO6S and a molecular weight of 484.37 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
PubChem CID24980235
Molecular FormulaC20H22BrNO6S
Molecular Weight484.37 g/mol
Exact Mass483.04
IUPAC Name(2-bromo-4-methylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(C)cc2Br)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H22BrNO6S/c1-14-3-5-17(16(21)11-14)28-20(23)13-15-4-6-18(26-2)19(12-15)29(24,25)22-7-9-27-10-8-22/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyGTWCFBXEPAEMAL-UHFFFAOYSA-N
XLogP2.94
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-bromo-4-methylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate with MolForge

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Related Compounds

2-Bromophenyl 4-methyl-3-(4-morpholinylsulfonyl)benzoate
CID 1124172
3-(Morpholine-4-sulfonyl)-benzoic acid 4-bromo-phenyl ester
CID 1116102
(4-Ethylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
CID 2524276
(2-Bromo-4-methylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 24816772
(4-Propoxyphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
CID 24978908
(4-Propan-2-ylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
CID 24979233
(3,4-Difluorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
CID 24979662
(4-Tert-butylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
CID 24980688
(4-Bromo-2-fluorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
CID 24982034
(4-Methylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4798351
(2-Methylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
CID 24686902
(2-Bromo-4-chlorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
CID 24979632

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
The IUPAC name of (2-bromo-4-methylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate (CID 24980235) is (2-bromo-4-methylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate.
What is the SMILES notation for (2-bromo-4-methylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
The canonical SMILES for (2-bromo-4-methylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate is COc1ccc(CC(=O)Oc2ccc(C)cc2Br)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (2-bromo-4-methylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
The InChIKey is GTWCFBXEPAEMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO6S/c1-14-3-5-17(16(21)11-14)28-20(23)13-15-4-6-18(26-2)19(12-15)29(24,25)22-7-9-27-10-8-22/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of (2-bromo-4-methylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
(2-bromo-4-methylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate has a molecular weight of 484.37 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate is sourced from PubChem (CID 24980235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).