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

C28H27N5O4S2 — CID 100615449

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

3-[3-[(4S,5S)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 100615449) has the molecular formula C28H27N5O4S2 and a molecular weight of 561.69 g/mol. Its IUPAC name is 3-[3-[(4S,5S)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4S,5S)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 100615449
• Molecular Formula: C28H27N5O4S2
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.15
• IUPAC Name: 3-[3-[(4S,5S)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n1-c1cccc(C(=O)O)c1
• InChI: InChI=1S/C28H27N5O4S2/c1-17-15-23(18(2)32(17)22-8-6-7-19(16-22)27(34)35)26-25(24-9-4-5-14-29-24)30-28(38)33(26)21-12-10-20(11-13-21)31-39(3,36)37/h4-16,25-26,31H,1-3H3,(H,30,38)(H,34,35)/t25-,26+/m1/s1
• InChIKey: HXTJYTQURZOIPP-FTJBHMTQSA-N
• XLogP: 4.74
• TPSA: 116.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 3-[3-[(4S,5S)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 100615449) is 3-[3-[(4S,5S)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 3-[3-[(4S,5S)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n1-c1cccc(C(=O)O)c1.

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

The InChIKey is HXTJYTQURZOIPP-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H27N5O4S2/c1-17-15-23(18(2)32(17)22-8-6-7-19(16-22)27(34)35)26-25(24-9-4-5-14-29-24)30-28(38)33(26)21-12-10-20(11-13-21)31-39(3,36)37/h4-16,25-26,31H,1-3H3,(H,30,38)(H,34,35)/t25-,26+/m1/s1.

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

3-[3-[(4S,5S)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 561.69 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4S,5S)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 100615449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).