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

C27H26BrN5O2S2 — CID 100614934

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

N-[4-[(4S,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100614934) has the molecular formula C27H26BrN5O2S2 and a molecular weight of 596.58 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100614934
• Molecular Formula: C27H26BrN5O2S2
• Molecular Weight: 596.58 g/mol
• Exact Mass: 595.07
• IUPAC Name: N-[4-[(4S,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n1-c1cccc(Br)c1
• InChI: InChI=1S/C27H26BrN5O2S2/c1-17-15-23(18(2)32(17)22-8-6-7-19(28)16-22)26-25(24-9-4-5-14-29-24)30-27(36)33(26)21-12-10-20(11-13-21)31-37(3,34)35/h4-16,25-26,31H,1-3H3,(H,30,36)/t25-,26-/m1/s1
• InChIKey: ANBGEEUWJPEFMH-CLJLJLNGSA-N
• XLogP: 5.80
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.58
LogP ≤ 5	5.80
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-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4S,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100614934) is N-[4-[(4S,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[(4S,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n1-c1cccc(Br)c1.

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

The InChIKey is ANBGEEUWJPEFMH-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H26BrN5O2S2/c1-17-15-23(18(2)32(17)22-8-6-7-19(28)16-22)26-25(24-9-4-5-14-29-24)30-27(36)33(26)21-12-10-20(11-13-21)31-37(3,34)35/h4-16,25-26,31H,1-3H3,(H,30,36)/t25-,26-/m1/s1.

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

N-[4-[(4S,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 596.58 g/mol, XLogP of 5.80, 6 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-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100614934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).