N-[4-[5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

C31H35N5O3S2 — CID 133207854

About N-[4-[5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

N-[4-[5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 133207854) has the molecular formula C31H35N5O3S2 and a molecular weight of 589.79 g/mol. Its IUPAC name is N-[4-[5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• PubChem CID: 133207854
• Molecular Formula: C31H35N5O3S2
• Molecular Weight: 589.79 g/mol
• Exact Mass: 589.22
• IUPAC Name: N-[4-[5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• SMILES: COc1cc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3c(C)cc(C)cc3C)c2C)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C31H35N5O3S2/c1-18-14-19(2)29(20(3)15-18)35-21(4)16-24(22(35)5)30-28(26-10-8-9-13-32-26)33-31(40)36(30)23-11-12-25(27(17-23)39-6)34-41(7,37)38/h8-17,28,30,34H,1-7H3,(H,33,40)
• InChIKey: YDTSNQBPAGMYPP-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.79
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The IUPAC name of N-[4-[5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (CID 133207854) is N-[4-[5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The canonical SMILES for N-[4-[5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is COc1cc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3c(C)cc(C)cc3C)c2C)ccc1NS(C)(=O)=O.

What is the InChIKey of N-[4-[5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The InChIKey is YDTSNQBPAGMYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3S2/c1-18-14-19(2)29(20(3)15-18)35-21(4)16-24(22(35)5)30-28(26-10-8-9-13-32-26)33-31(40)36(30)23-11-12-25(27(17-23)39-6)34-41(7,37)38/h8-17,28,30,34H,1-7H3,(H,33,40).

What are the key properties of N-[4-[5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

N-[4-[5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 589.79 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 133207854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).