N-[4-[(4R,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C26H25N5O3S2 — CID 100618418

About N-[4-[(4R,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[4-[(4R,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100618418) has the molecular formula C26H25N5O3S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[4-[(4R,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100618418
• Molecular Formula: C26H25N5O3S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.14
• IUPAC Name: N-[4-[(4R,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1
• InChI: InChI=1S/C26H25N5O3S2/c1-34-21-8-5-7-20(17-21)30-16-6-10-23(30)25-24(22-9-3-4-15-27-22)28-26(35)31(25)19-13-11-18(12-14-19)29-36(2,32)33/h3-17,24-25,29H,1-2H3,(H,28,35)/t24-,25-/m0/s1
• InChIKey: KMONHLCAJVBDHK-DQEYMECFSA-N
• XLogP: 4.43
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.43
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-[4-[(4R,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4R,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100618418) is N-[4-[(4R,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[(4R,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1.

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

The InChIKey is KMONHLCAJVBDHK-DQEYMECFSA-N. The full InChI is InChI=1S/C26H25N5O3S2/c1-34-21-8-5-7-20(17-21)30-16-6-10-23(30)25-24(22-9-3-4-15-27-22)28-26(35)31(25)19-13-11-18(12-14-19)29-36(2,32)33/h3-17,24-25,29H,1-2H3,(H,28,35)/t24-,25-/m0/s1.

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

N-[4-[(4R,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 519.65 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100618418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).