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

C29H31N5O3S2 — CID 133207821

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

N-[4-[5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 133207821) has the molecular formula C29H31N5O3S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is N-[4-[5-[2,5-dimethyl-1-(3-methylphenyl)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-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• PubChem CID: 133207821
• Molecular Formula: C29H31N5O3S2
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.19
• IUPAC Name: N-[4-[5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• SMILES: COc1cc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(C)c3)c2C)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C29H31N5O3S2/c1-18-9-8-10-21(15-18)33-19(2)16-23(20(33)3)28-27(25-11-6-7-14-30-25)31-29(38)34(28)22-12-13-24(26(17-22)37-4)32-39(5,35)36/h6-17,27-28,32H,1-5H3,(H,31,38)
• InChIKey: NAKFJGCBSSHFBG-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	5.35
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-(3-methylphenyl)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-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (CID 133207821) is N-[4-[5-[2,5-dimethyl-1-(3-methylphenyl)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-(3-methylphenyl)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-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is COc1cc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(C)c3)c2C)ccc1NS(C)(=O)=O.

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

The InChIKey is NAKFJGCBSSHFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S2/c1-18-9-8-10-21(15-18)33-19(2)16-23(20(33)3)28-27(25-11-6-7-14-30-25)31-29(38)34(28)22-12-13-24(26(17-22)37-4)32-39(5,35)36/h6-17,27-28,32H,1-5H3,(H,31,38).

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

N-[4-[5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 561.73 g/mol, XLogP of 5.35, 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-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 133207821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).