N-[4-[(4S,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C27H27N5O3S2 — CID 100618602

About N-[4-[(4S,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[4-[(4S,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100618602) has the molecular formula C27H27N5O3S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is N-[4-[(4S,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100618602
• Molecular Formula: C27H27N5O3S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.16
• IUPAC Name: N-[4-[(4S,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)cc1
• InChI: InChI=1S/C27H27N5O3S2/c1-3-35-22-15-13-20(14-16-22)31-18-6-8-24(31)26-25(23-7-4-5-17-28-23)29-27(36)32(26)21-11-9-19(10-12-21)30-37(2,33)34/h4-18,25-26,30H,3H2,1-2H3,(H,29,36)/t25-,26-/m1/s1
• InChIKey: VXNAKAUHVGSLOY-CLJLJLNGSA-N
• XLogP: 4.82
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4S,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100618602) is N-[4-[(4S,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[(4S,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)cc1.

What is the InChIKey of N-[4-[(4S,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The InChIKey is VXNAKAUHVGSLOY-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H27N5O3S2/c1-3-35-22-15-13-20(14-16-22)31-18-6-8-24(31)26-25(23-7-4-5-17-28-23)29-27(36)32(26)21-11-9-19(10-12-21)30-37(2,33)34/h4-18,25-26,30H,3H2,1-2H3,(H,29,36)/t25-,26-/m1/s1.

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

N-[4-[(4S,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 533.68 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100618602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).