N-[5-[5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

C22H24IN5O3S2 — CID 133208115

About N-[5-[5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

N-[5-[5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 133208115) has the molecular formula C22H24IN5O3S2 and a molecular weight of 597.50 g/mol. Its IUPAC name is N-[5-[5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• PubChem CID: 133208115
• Molecular Formula: C22H24IN5O3S2
• Molecular Weight: 597.50 g/mol
• Exact Mass: 597.04
• IUPAC Name: N-[5-[5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• SMILES: COc1ccc(N2C(=S)NC(c3ccccn3)C2c2c(C)[nH]c(C)c2I)cc1NS(C)(=O)=O
• InChI: InChI=1S/C22H24IN5O3S2/c1-12-18(19(23)13(2)25-12)21-20(15-7-5-6-10-24-15)26-22(32)28(21)14-8-9-17(31-3)16(11-14)27-33(4,29)30/h5-11,20-21,25,27H,1-4H3,(H,26,32)
• InChIKey: NXGOEJYQXHTPLB-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.50
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The IUPAC name of N-[5-[5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (CID 133208115) is N-[5-[5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

What is the SMILES notation for N-[5-[5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The canonical SMILES for N-[5-[5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2c(C)[nH]c(C)c2I)cc1NS(C)(=O)=O.

What is the InChIKey of N-[5-[5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The InChIKey is NXGOEJYQXHTPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24IN5O3S2/c1-12-18(19(23)13(2)25-12)21-20(15-7-5-6-10-24-15)26-22(32)28(21)14-8-9-17(31-3)16(11-14)27-33(4,29)30/h5-11,20-21,25,27H,1-4H3,(H,26,32).

What are the key properties of N-[5-[5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

N-[5-[5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 597.50 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 133208115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).