4-[3-[3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C29H29N5O5S2 — CID 133207843

About 4-[3-[3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid

4-[3-[3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 133207843) has the molecular formula C29H29N5O5S2 and a molecular weight of 591.72 g/mol. Its IUPAC name is 4-[3-[3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 133207843
• Molecular Formula: C29H29N5O5S2
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.16
• IUPAC Name: 4-[3-[3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: COc1cc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C29H29N5O5S2/c1-17-15-22(18(2)33(17)20-10-8-19(9-11-20)28(35)36)27-26(24-7-5-6-14-30-24)31-29(40)34(27)21-12-13-23(25(16-21)39-3)32-41(4,37)38/h5-16,26-27,32H,1-4H3,(H,31,40)(H,35,36)
• InChIKey: FMSQIMRLOUZEAR-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 125.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 4-[3-[3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 133207843) is 4-[3-[3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

What is the SMILES notation for 4-[3-[3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The canonical SMILES for 4-[3-[3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is COc1cc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)ccc1NS(C)(=O)=O.

What is the InChIKey of 4-[3-[3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The InChIKey is FMSQIMRLOUZEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5S2/c1-17-15-22(18(2)33(17)20-10-8-19(9-11-20)28(35)36)27-26(24-7-5-6-14-30-24)31-29(40)34(27)21-12-13-23(25(16-21)39-3)32-41(4,37)38/h5-16,26-27,32H,1-4H3,(H,31,40)(H,35,36).

What are the key properties of 4-[3-[3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

4-[3-[3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 591.72 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 133207843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).