[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate

C26H28N2O6S — CID 16521471

IUPAC[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)cc1
InChIInChI=1S/C26H28N2O6S/c1-18-7-9-21(10-8-18)26(30)34-17-25(29)24-15-19(2)28(20(24)3)22-5-4-6-23(16-22)35(31,32)27-11-13-33-14-12-27/h4-10,15-16H,11-14,17H2,1-3H3
InChIKeyULHXFQOYKKQXGD-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.46
Rot. Bonds7

About [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate

[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate (PubChem CID 16521471) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
PubChem CID16521471
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)cc1
InChIInChI=1S/C26H28N2O6S/c1-18-7-9-21(10-8-18)26(30)34-17-25(29)24-15-19(2)28(20(24)3)22-5-4-6-23(16-22)35(31,32)27-11-13-33-14-12-27/h4-10,15-16H,11-14,17H2,1-3H3
InChIKeyULHXFQOYKKQXGD-UHFFFAOYSA-N
XLogP3.46
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] butanoate
CID 5030997
[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] but-2-enoate
CID 4203652
[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate
CID 6035735
trans-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 40941893
(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
CID 7696448
2-(2,6-dimethylmorpholin-4-yl)-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone
CID 43013459
(3aS,7aS)-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2433340
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 42964870
phenacyl 3-morpholin-4-ylsulfonylbenzoate
CID 1124162
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 42983762
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3671172
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528446

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate (CID 16521471) is [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)c2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)cc1.
What is the InChIKey of [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate?
The InChIKey is ULHXFQOYKKQXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-18-7-9-21(10-8-18)26(30)34-17-25(29)24-15-19(2)28(20(24)3)22-5-4-6-23(16-22)35(31,32)27-11-13-33-14-12-27/h4-10,15-16H,11-14,17H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate?
[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate has a molecular weight of 496.59 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate is sourced from PubChem (CID 16521471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).