[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate

C25H25N3O8S — CID 2482850

IUPAC[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1
InChIInChI=1S/C25H25N3O8S/c1-15-10-21(16(2)28(15)19-6-9-23-24(11-19)36-14-35-23)22(30)13-34-25(31)12-26-37(32,33)20-7-4-18(5-8-20)27-17(3)29/h4-11,26H,12-14H2,1-3H3,(H,27,29)
InChIKeyDHJUSINVCFVYOA-UHFFFAOYSA-N
MW527.56 g/mol
LogP2.49
Rot. Bonds9

About [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate

[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate (PubChem CID 2482850) has the molecular formula C25H25N3O8S and a molecular weight of 527.56 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
PubChem CID2482850
Molecular FormulaC25H25N3O8S
Molecular Weight527.56 g/mol
Exact Mass527.14
IUPAC Name[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1
InChIInChI=1S/C25H25N3O8S/c1-15-10-21(16(2)28(15)19-6-9-23-24(11-19)36-14-35-23)22(30)13-34-25(31)12-26-37(32,33)20-7-4-18(5-8-20)27-17(3)29/h4-11,26H,12-14H2,1-3H3,(H,27,29)
InChIKeyDHJUSINVCFVYOA-UHFFFAOYSA-N
XLogP2.49
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 52.49
H-Bond Donors ≤ 52
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-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate (CID 2482850) is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The InChIKey is DHJUSINVCFVYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O8S/c1-15-10-21(16(2)28(15)19-6-9-23-24(11-19)36-14-35-23)22(30)13-34-25(31)12-26-37(32,33)20-7-4-18(5-8-20)27-17(3)29/h4-11,26H,12-14H2,1-3H3,(H,27,29).
What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate has a molecular weight of 527.56 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate is sourced from PubChem (CID 2482850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).