N-[4-[(4S,5R)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide

C31H35N5O2S2 — CID 100640853

About N-[4-[(4S,5R)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide

N-[4-[(4S,5R)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (PubChem CID 100640853) has the molecular formula C31H35N5O2S2 and a molecular weight of 573.79 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
• PubChem CID: 100640853
• Molecular Formula: C31H35N5O2S2
• Molecular Weight: 573.79 g/mol
• Exact Mass: 573.22
• IUPAC Name: N-[4-[(4S,5R)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
• SMILES: CCc1cccc(C)c1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(C)c2)c1C
• InChI: InChI=1S/C31H35N5O2S2/c1-7-23-12-10-11-19(2)29(23)35-21(4)18-25(22(35)5)30-28(27-13-8-9-16-32-27)33-31(39)36(30)24-14-15-26(20(3)17-24)34-40(6,37)38/h8-18,28,30,34H,7H2,1-6H3,(H,33,39)/t28-,30-/m1/s1
• InChIKey: UEKJLGZGAVJQCC-PQHLKRTFSA-N
• XLogP: 6.22
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.79
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(4S,5R)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4S,5R)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (CID 100640853) is N-[4-[(4S,5R)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[(4S,5R)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

The canonical SMILES for N-[4-[(4S,5R)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is CCc1cccc(C)c1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(C)c2)c1C.

What is the InChIKey of N-[4-[(4S,5R)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

The InChIKey is UEKJLGZGAVJQCC-PQHLKRTFSA-N. The full InChI is InChI=1S/C31H35N5O2S2/c1-7-23-12-10-11-19(2)29(23)35-21(4)18-25(22(35)5)30-28(27-13-8-9-16-32-27)33-31(39)36(30)24-14-15-26(20(3)17-24)34-40(6,37)38/h8-18,28,30,34H,7H2,1-6H3,(H,33,39)/t28-,30-/m1/s1.

What are the key properties of N-[4-[(4S,5R)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

N-[4-[(4S,5R)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide has a molecular weight of 573.79 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 100640853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).