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

C27H28N2O8S — CID 3492219

IUPAC[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2COc3ccccc3O2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C27H28N2O8S/c1-18-14-22(23(30)16-36-27(31)26-17-35-24-8-3-4-9-25(24)37-26)19(2)29(18)20-6-5-7-21(15-20)38(32,33)28-10-12-34-13-11-28/h3-9,14-15,26H,10-13,16-17H2,1-2H3
InChIKeyPHQXMMIGJUAPSB-UHFFFAOYSA-N
MW540.59 g/mol
LogP2.68
Rot. Bonds7

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

[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 3492219) has the molecular formula C27H28N2O8S and a molecular weight of 540.59 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID3492219
Molecular FormulaC27H28N2O8S
Molecular Weight540.59 g/mol
Exact Mass540.16
IUPAC Name[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2COc3ccccc3O2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C27H28N2O8S/c1-18-14-22(23(30)16-36-27(31)26-17-35-24-8-3-4-9-25(24)37-26)19(2)29(18)20-6-5-7-21(15-20)38(32,33)28-10-12-34-13-11-28/h3-9,14-15,26H,10-13,16-17H2,1-2H3
InChIKeyPHQXMMIGJUAPSB-UHFFFAOYSA-N
XLogP2.68
TPSA113.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 3492219) is [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is Cc1cc(C(=O)COC(=O)C2COc3ccccc3O2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is PHQXMMIGJUAPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O8S/c1-18-14-22(23(30)16-36-27(31)26-17-35-24-8-3-4-9-25(24)37-26)19(2)29(18)20-6-5-7-21(15-20)38(32,33)28-10-12-34-13-11-28/h3-9,14-15,26H,10-13,16-17H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 540.59 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 3492219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).