N-[5-[(4S,5R)-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

C28H27Cl2N5O3S2 — CID 100650127

About N-[5-[(4S,5R)-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

N-[5-[(4S,5R)-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 100650127) has the molecular formula C28H27Cl2N5O3S2 and a molecular weight of 616.60 g/mol. Its IUPAC name is N-[5-[(4S,5R)-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[(4S,5R)-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• PubChem CID: 100650127
• Molecular Formula: C28H27Cl2N5O3S2
• Molecular Weight: 616.60 g/mol
• Exact Mass: 615.09
• IUPAC Name: N-[5-[(4S,5R)-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• SMILES: COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C28H27Cl2N5O3S2/c1-16-13-20(17(2)34(16)24-10-8-18(29)14-21(24)30)27-26(22-7-5-6-12-31-22)32-28(39)35(27)19-9-11-25(38-3)23(15-19)33-40(4,36)37/h5-15,26-27,33H,1-4H3,(H,32,39)/t26-,27-/m1/s1
• InChIKey: IANCWMBVDAAYKJ-KAYWLYCHSA-N
• XLogP: 6.35
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.60
LogP ≤ 5	6.35
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-[5-[(4S,5R)-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The IUPAC name of N-[5-[(4S,5R)-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (CID 100650127) is N-[5-[(4S,5R)-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

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

The canonical SMILES for N-[5-[(4S,5R)-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)cc1NS(C)(=O)=O.

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

The InChIKey is IANCWMBVDAAYKJ-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H27Cl2N5O3S2/c1-16-13-20(17(2)34(16)24-10-8-18(29)14-21(24)30)27-26(22-7-5-6-12-31-22)32-28(39)35(27)19-9-11-25(38-3)23(15-19)33-40(4,36)37/h5-15,26-27,33H,1-4H3,(H,32,39)/t26-,27-/m1/s1.

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

N-[5-[(4S,5R)-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 616.60 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4S,5R)-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 100650127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).