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

C29H25N5O2S2 — CID 100619203

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

N-[4-[(4S,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100619203) has the molecular formula C29H25N5O2S2 and a molecular weight of 539.69 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100619203
• Molecular Formula: C29H25N5O2S2
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.14
• IUPAC Name: N-[4-[(4S,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C29H25N5O2S2/c1-38(35,36)32-22-12-15-23(16-13-22)34-28(27(31-29(34)37)25-9-4-5-17-30-25)26-10-6-18-33(26)24-14-11-20-7-2-3-8-21(20)19-24/h2-19,27-28,32H,1H3,(H,31,37)/t27-,28+/m1/s1
• InChIKey: PTQRHTTWUDMUHS-IZLXSDGUSA-N
• XLogP: 5.57
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	5.57
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-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4S,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100619203) is N-[4-[(4S,5R)-5-(1-naphthalen-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-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[(4S,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1.

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

The InChIKey is PTQRHTTWUDMUHS-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H25N5O2S2/c1-38(35,36)32-22-12-15-23(16-13-22)34-28(27(31-29(34)37)25-9-4-5-17-30-25)26-10-6-18-33(26)24-14-11-20-7-2-3-8-21(20)19-24/h2-19,27-28,32H,1H3,(H,31,37)/t27-,28+/m1/s1.

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

N-[4-[(4S,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 539.69 g/mol, XLogP of 5.57, 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-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100619203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).