N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide

C23H27N5O2S2 — CID 100637839

About N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide

N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100637839) has the molecular formula C23H27N5O2S2 and a molecular weight of 469.64 g/mol. Its IUPAC name is N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100637839
• Molecular Formula: C23H27N5O2S2
• Molecular Weight: 469.64 g/mol
• Exact Mass: 469.16
• IUPAC Name: N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C23H27N5O2S2/c1-14-12-17(9-10-19(14)26-32(5,29)30)28-22(18-13-15(2)27(4)16(18)3)21(25-23(28)31)20-8-6-7-11-24-20/h6-13,21-22,26H,1-5H3,(H,25,31)/t21-,22-/m1/s1
• InChIKey: OHXSLFOEUUNRIC-FGZHOGPDSA-N
• XLogP: 3.89
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.64
LogP ≤ 5	3.89
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-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide (CID 100637839) is N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide is Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)ccc1NS(C)(=O)=O.

What is the InChIKey of N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide?

The InChIKey is OHXSLFOEUUNRIC-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H27N5O2S2/c1-14-12-17(9-10-19(14)26-32(5,29)30)28-22(18-13-15(2)27(4)16(18)3)21(25-23(28)31)20-8-6-7-11-24-20/h6-13,21-22,26H,1-5H3,(H,25,31)/t21-,22-/m1/s1.

What are the key properties of N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide?

N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 469.64 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100637839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).