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

C28H34ClNO5S — CID 158189294

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

4-(4-tert-butylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid (PubChem CID 158189294) has the molecular formula C28H34ClNO5S and a molecular weight of 532.10 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-tert-butylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid
• PubChem CID: 158189294
• Molecular Formula: C28H34ClNO5S
• Molecular Weight: 532.10 g/mol
• Exact Mass: 531.18
• IUPAC Name: 4-(4-tert-butylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid
• SMILES: Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(C)c2C(=O)O)cc(C)c1Cl
• InChI: InChI=1S/C28H34ClNO5S/c1-17-15-22(16-18(2)24(17)29)35-14-8-13-30-20(4)26(19(3)25(30)27(31)32)36(33,34)23-11-9-21(10-12-23)28(5,6)7/h9-12,15-16H,8,13-14H2,1-7H3,(H,31,32)
• InChIKey: FZNUNTLNQMKJGP-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 85.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.10
LogP ≤ 5	6.67
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 4-(4-tert-butylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid?

The IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid (CID 158189294) is 4-(4-tert-butylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid.

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

The canonical SMILES for 4-(4-tert-butylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid is Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(C)c2C(=O)O)cc(C)c1Cl.

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

The InChIKey is FZNUNTLNQMKJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClNO5S/c1-17-15-22(16-18(2)24(17)29)35-14-8-13-30-20(4)26(19(3)25(30)27(31)32)36(33,34)23-11-9-21(10-12-23)28(5,6)7/h9-12,15-16H,8,13-14H2,1-7H3,(H,31,32).

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

4-(4-tert-butylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid has a molecular weight of 532.10 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 158189294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).