methyl 2-[3-[3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

C29H29N5O4S2 — CID 133217252

About methyl 2-[3-[3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 2-[3-[3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 133217252) has the molecular formula C29H29N5O4S2 and a molecular weight of 575.72 g/mol. Its IUPAC name is methyl 2-[3-[3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[3-[3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 133217252
• Molecular Formula: C29H29N5O4S2
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.17
• IUPAC Name: methyl 2-[3-[3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: COC(=O)c1ccccc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1C
• InChI: InChI=1S/C29H29N5O4S2/c1-18-17-23(19(2)33(18)25-11-6-5-9-22(25)28(35)38-3)27-26(24-10-7-8-16-30-24)31-29(39)34(27)21-14-12-20(13-15-21)32-40(4,36)37/h5-17,26-27,32H,1-4H3,(H,31,39)
• InChIKey: RRPZMGJSBVFBQN-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
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 methyl 2-[3-[3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of methyl 2-[3-[3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 133217252) is methyl 2-[3-[3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

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

The canonical SMILES for methyl 2-[3-[3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccccc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1C.

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

The InChIKey is RRPZMGJSBVFBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4S2/c1-18-17-23(19(2)33(18)25-11-6-5-9-22(25)28(35)38-3)27-26(24-10-7-8-16-30-24)31-29(39)34(27)21-14-12-20(13-15-21)32-40(4,36)37/h5-17,26-27,32H,1-4H3,(H,31,39).

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

methyl 2-[3-[3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 575.72 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 133217252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).