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

C30H34N6O3S2 — CID 133208181

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

N-[5-[5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 133208181) has the molecular formula C30H34N6O3S2 and a molecular weight of 590.78 g/mol. Its IUPAC name is N-[5-[5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• PubChem CID: 133208181
• Molecular Formula: C30H34N6O3S2
• Molecular Weight: 590.78 g/mol
• Exact Mass: 590.21
• IUPAC Name: N-[5-[5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• SMILES: COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C30H34N6O3S2/c1-19-17-24(20(2)35(19)22-12-10-21(11-13-22)34(3)4)29-28(25-9-7-8-16-31-25)32-30(40)36(29)23-14-15-27(39-5)26(18-23)33-41(6,37)38/h7-18,28-29,33H,1-6H3,(H,32,40)
• InChIKey: DTIUMPALDFIDPV-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.78
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-[5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (CID 133208181) is N-[5-[5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

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

The canonical SMILES for N-[5-[5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)cc1NS(C)(=O)=O.

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

The InChIKey is DTIUMPALDFIDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3S2/c1-19-17-24(20(2)35(19)22-12-10-21(11-13-22)34(3)4)29-28(25-9-7-8-16-31-25)32-30(40)36(29)23-14-15-27(39-5)26(18-23)33-41(6,37)38/h7-18,28-29,33H,1-6H3,(H,32,40).

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

N-[5-[5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 590.78 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 133208181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).