1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(3-methoxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid

C25H28ClNO6S — CID 159106475

About 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(3-methoxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(3-methoxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid (PubChem CID 159106475) has the molecular formula C25H28ClNO6S and a molecular weight of 506.02 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(3-methoxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(3-methoxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid
• PubChem CID: 159106475
• Molecular Formula: C25H28ClNO6S
• Molecular Weight: 506.02 g/mol
• Exact Mass: 505.13
• IUPAC Name: 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(3-methoxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid
• SMILES: COc1cccc(S(=O)(=O)c2c(C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)c1
• InChI: InChI=1S/C25H28ClNO6S/c1-15-12-20(13-16(2)22(15)26)33-11-7-10-27-18(4)24(17(3)23(27)25(28)29)34(30,31)21-9-6-8-19(14-21)32-5/h6,8-9,12-14H,7,10-11H2,1-5H3,(H,28,29)
• InChIKey: KDYJJSREURFPKB-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 94.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.02
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-4-(3-methoxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid?

The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(3-methoxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid (CID 159106475) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(3-methoxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid.

What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(3-methoxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid?

The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(3-methoxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid is COc1cccc(S(=O)(=O)c2c(C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)c1.

What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(3-methoxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid?

The InChIKey is KDYJJSREURFPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO6S/c1-15-12-20(13-16(2)22(15)26)33-11-7-10-27-18(4)24(17(3)23(27)25(28)29)34(30,31)21-9-6-8-19(14-21)32-5/h6,8-9,12-14H,7,10-11H2,1-5H3,(H,28,29).

What are the key properties of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(3-methoxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid?

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(3-methoxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid has a molecular weight of 506.02 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(3-methoxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 159106475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).