N-[2-methoxy-4-[(4S,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C29H30N6O6S2 — CID 100629392

About N-[2-methoxy-4-[(4S,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[2-methoxy-4-[(4S,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100629392) has the molecular formula C29H30N6O6S2 and a molecular weight of 622.73 g/mol. Its IUPAC name is N-[2-methoxy-4-[(4S,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[(4S,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100629392
• Molecular Formula: C29H30N6O6S2
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.17
• IUPAC Name: N-[2-methoxy-4-[(4S,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C29H30N6O6S2/c1-17-14-21(18(2)33(17)24-12-10-20(35(36)37)16-26(24)41-4)28-27(23-8-6-7-13-30-23)31-29(42)34(28)19-9-11-22(25(15-19)40-3)32-43(5,38)39/h6-16,27-28,32H,1-5H3,(H,31,42)/t27-,28+/m1/s1
• InChIKey: IWGHCJKJWFOXIG-IZLXSDGUSA-N
• XLogP: 4.96
• TPSA: 140.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[(4S,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-methoxy-4-[(4S,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100629392) is N-[2-methoxy-4-[(4S,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-methoxy-4-[(4S,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-methoxy-4-[(4S,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)ccc1NS(C)(=O)=O.

What is the InChIKey of N-[2-methoxy-4-[(4S,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The InChIKey is IWGHCJKJWFOXIG-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H30N6O6S2/c1-17-14-21(18(2)33(17)24-12-10-20(35(36)37)16-26(24)41-4)28-27(23-8-6-7-13-30-23)31-29(42)34(28)19-9-11-22(25(15-19)40-3)32-43(5,38)39/h6-16,27-28,32H,1-5H3,(H,31,42)/t27-,28+/m1/s1.

What are the key properties of N-[2-methoxy-4-[(4S,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

N-[2-methoxy-4-[(4S,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 622.73 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[(4S,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100629392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).