1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-methyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid

C26H30ClNO5S — CID 157451238

About 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-methyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-methyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid (PubChem CID 157451238) has the molecular formula C26H30ClNO5S and a molecular weight of 504.05 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-methyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-methyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid
• PubChem CID: 157451238
• Molecular Formula: C26H30ClNO5S
• Molecular Weight: 504.05 g/mol
• Exact Mass: 503.15
• IUPAC Name: 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-methyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid
• SMILES: CCc1c(S(=O)(=O)c2ccc(C)cc2)c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c1C(=O)O
• InChI: InChI=1S/C26H30ClNO5S/c1-6-22-24(26(29)30)28(12-7-13-33-20-14-17(3)23(27)18(4)15-20)19(5)25(22)34(31,32)21-10-8-16(2)9-11-21/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,29,30)
• InChIKey: BSVFLUAJSVDNAE-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 85.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.05
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-methyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid?

The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-methyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid (CID 157451238) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-methyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid.

What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-methyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid?

The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-methyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid is CCc1c(S(=O)(=O)c2ccc(C)cc2)c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c1C(=O)O.

What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-methyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid?

The InChIKey is BSVFLUAJSVDNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO5S/c1-6-22-24(26(29)30)28(12-7-13-33-20-14-17(3)23(27)18(4)15-20)19(5)25(22)34(31,32)21-10-8-16(2)9-11-21/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,29,30).

What are the key properties of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-methyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid?

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-methyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid has a molecular weight of 504.05 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-methyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid is sourced from PubChem (CID 157451238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).