N-[4-[(4S,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C22H25N5O2S2 — CID 100617292

About N-[4-[(4S,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[4-[(4S,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100617292) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100617292
• Molecular Formula: C22H25N5O2S2
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.14
• IUPAC Name: N-[4-[(4S,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: CC(C)n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)cc1
• InChI: InChI=1S/C22H25N5O2S2/c1-15(2)26-14-6-8-19(26)21-20(18-7-4-5-13-23-18)24-22(30)27(21)17-11-9-16(10-12-17)25-31(3,28)29/h4-15,20-21,25H,1-3H3,(H,24,30)/t20-,21+/m1/s1
• InChIKey: PWSDQMODZSQOQA-RTWAWAEBSA-N
• XLogP: 4.01
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4S,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100617292) is N-[4-[(4S,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[(4S,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[(4S,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is CC(C)n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)cc1.

What is the InChIKey of N-[4-[(4S,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The InChIKey is PWSDQMODZSQOQA-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H25N5O2S2/c1-15(2)26-14-6-8-19(26)21-20(18-7-4-5-13-23-18)24-22(30)27(21)17-11-9-16(10-12-17)25-31(3,28)29/h4-15,20-21,25H,1-3H3,(H,24,30)/t20-,21+/m1/s1.

What are the key properties of N-[4-[(4S,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

N-[4-[(4S,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 455.61 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100617292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).