1-(4-ethoxyphenyl)-2,5-dimethyl-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide

C22H24N2O4S — CID 2318094

IUPAC1-(4-ethoxyphenyl)-2,5-dimethyl-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
SMILESCCOc1ccc(-n2c(C)cc(C(=O)NS(=O)(=O)c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C22H24N2O4S/c1-5-28-19-10-8-18(9-11-19)24-16(3)14-21(17(24)4)22(25)23-29(26,27)20-12-6-15(2)7-13-20/h6-14H,5H2,1-4H3,(H,23,25)
InChIKeyLVBOVNDMEAWMBC-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.92
Rot. Bonds6

About 1-(4-ethoxyphenyl)-2,5-dimethyl-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide

1-(4-ethoxyphenyl)-2,5-dimethyl-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide (PubChem CID 2318094) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2,5-dimethyl-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2,5-dimethyl-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
PubChem CID2318094
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name1-(4-ethoxyphenyl)-2,5-dimethyl-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
SMILESCCOc1ccc(-n2c(C)cc(C(=O)NS(=O)(=O)c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C22H24N2O4S/c1-5-28-19-10-8-18(9-11-19)24-16(3)14-21(17(24)4)22(25)23-29(26,27)20-12-6-15(2)7-13-20/h6-14H,5H2,1-4H3,(H,23,25)
InChIKeyLVBOVNDMEAWMBC-UHFFFAOYSA-N
XLogP3.92
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(4-ethoxyphenyl)-2,5-dimethyl-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide?
The IUPAC name of 1-(4-ethoxyphenyl)-2,5-dimethyl-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide (CID 2318094) is 1-(4-ethoxyphenyl)-2,5-dimethyl-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2,5-dimethyl-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide?
The canonical SMILES for 1-(4-ethoxyphenyl)-2,5-dimethyl-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide is CCOc1ccc(-n2c(C)cc(C(=O)NS(=O)(=O)c3ccc(C)cc3)c2C)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2,5-dimethyl-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide?
The InChIKey is LVBOVNDMEAWMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-5-28-19-10-8-18(9-11-19)24-16(3)14-21(17(24)4)22(25)23-29(26,27)20-12-6-15(2)7-13-20/h6-14H,5H2,1-4H3,(H,23,25).
What are the key properties of 1-(4-ethoxyphenyl)-2,5-dimethyl-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide?
1-(4-ethoxyphenyl)-2,5-dimethyl-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2,5-dimethyl-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 2318094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).