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

C23H27N5O3S2 — CID 100626221

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

N-[2-methoxy-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100626221) has the molecular formula C23H27N5O3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is N-[2-methoxy-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-methoxy-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100626221
• Molecular Formula: C23H27N5O3S2
• Molecular Weight: 485.64 g/mol
• Exact Mass: 485.16
• IUPAC Name: N-[2-methoxy-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C23H27N5O3S2/c1-14-12-17(15(2)27(14)3)22-21(19-8-6-7-11-24-19)25-23(32)28(22)16-9-10-18(20(13-16)31-4)26-33(5,29)30/h6-13,21-22,26H,1-5H3,(H,25,32)/t21-,22-/m1/s1
• InChIKey: DRRVPZQYDMZXOZ-FGZHOGPDSA-N
• XLogP: 3.59
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.64
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-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-methoxy-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide (CID 100626221) is N-[2-methoxy-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-methoxy-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-methoxy-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide is COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)ccc1NS(C)(=O)=O.

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

The InChIKey is DRRVPZQYDMZXOZ-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H27N5O3S2/c1-14-12-17(15(2)27(14)3)22-21(19-8-6-7-11-24-19)25-23(32)28(22)16-9-10-18(20(13-16)31-4)26-33(5,29)30/h6-13,21-22,26H,1-5H3,(H,25,32)/t21-,22-/m1/s1.

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

N-[2-methoxy-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 485.64 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-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 100626221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).