(4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate

C20H20N2O6S — CID 7936821

IUPAC(4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCOc1cc(C#N)ccc1OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChIInChI=1S/C20H20N2O6S/c1-14-3-5-16(29(24,25)22-7-9-27-10-8-22)12-17(14)20(23)28-18-6-4-15(13-21)11-19(18)26-2/h3-6,11-12H,7-10H2,1-2H3
InChIKeyHZRATYDKNLPKJP-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.12
Rot. Bonds5

About (4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate

(4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 7936821) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID7936821
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name(4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCOc1cc(C#N)ccc1OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChIInChI=1S/C20H20N2O6S/c1-14-3-5-16(29(24,25)22-7-9-27-10-8-22)12-17(14)20(23)28-18-6-4-15(13-21)11-19(18)26-2/h3-6,11-12H,7-10H2,1-2H3
InChIKeyHZRATYDKNLPKJP-UHFFFAOYSA-N
XLogP2.12
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 7913061
(4-cyano-2-methoxyphenyl) 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoate
CID 26891996
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2478492
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008
(4-cyano-2-methoxyphenyl) 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 26891983
2-(4-methoxyphenoxy)ethyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2652262
(2-methoxy-2-oxoethyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16568663
N-[1-(4-cyanophenyl)ethyl]-N-ethyl-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 55592925
(4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 26892017
N-cyclopropyl-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 26736864
(4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2715867
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 7825329

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 7936821) is (4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate is COc1cc(C#N)ccc1OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is HZRATYDKNLPKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-14-3-5-16(29(24,25)22-7-9-27-10-8-22)12-17(14)20(23)28-18-6-4-15(13-21)11-19(18)26-2/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
(4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 416.46 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 7936821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).