methyl 4-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzoate

C25H26N2O7S — CID 2127943

IUPACmethyl 4-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C25H26N2O7S/c1-16-5-11-21(12-6-16)35(31,32)26-14-24(29)34-15-23(28)22-13-17(2)27(18(22)3)20-9-7-19(8-10-20)25(30)33-4/h5-13,26H,14-15H2,1-4H3
InChIKeyHMVZILDLQISFEQ-UHFFFAOYSA-N
MW498.56 g/mol
LogP2.89
Rot. Bonds9

About methyl 4-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzoate

methyl 4-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzoate (PubChem CID 2127943) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzoate
PubChem CID2127943
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Namemethyl 4-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C25H26N2O7S/c1-16-5-11-21(12-6-16)35(31,32)26-14-24(29)34-15-23(28)22-13-17(2)27(18(22)3)20-9-7-19(8-10-20)25(30)33-4/h5-13,26H,14-15H2,1-4H3
InChIKeyHMVZILDLQISFEQ-UHFFFAOYSA-N
XLogP2.89
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 methyl 4-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzoate (CID 2127943) is methyl 4-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c3ccc(C)cc3)c2C)cc1.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzoate?
The InChIKey is HMVZILDLQISFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-16-5-11-21(12-6-16)35(31,32)26-14-24(29)34-15-23(28)22-13-17(2)27(18(22)3)20-9-7-19(8-10-20)25(30)33-4/h5-13,26H,14-15H2,1-4H3.
What are the key properties of methyl 4-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzoate?
methyl 4-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzoate has a molecular weight of 498.56 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 2127943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).