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

C24H27N5O2S2 — CID 100612001

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

N-[4-[(4S,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100612001) has the molecular formula C24H27N5O2S2 and a molecular weight of 481.65 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-(1-cyclopropyl-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-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100612001
• Molecular Formula: C24H27N5O2S2
• Molecular Weight: 481.65 g/mol
• Exact Mass: 481.16
• IUPAC Name: N-[4-[(4S,5R)-5-(1-cyclopropyl-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)n1C1CC1
• InChI: InChI=1S/C24H27N5O2S2/c1-15-14-20(16(2)28(15)18-11-12-18)23-22(21-6-4-5-13-25-21)26-24(32)29(23)19-9-7-17(8-10-19)27-33(3,30)31/h4-10,13-14,18,22-23,27H,11-12H2,1-3H3,(H,26,32)/t22-,23-/m1/s1
• InChIKey: WVUHKJUVMVKBDH-DHIUTWEWSA-N
• XLogP: 4.38
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.65
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S,5R)-5-(1-cyclopropyl-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-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100612001) is N-[4-[(4S,5R)-5-(1-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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)n1C1CC1.

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

The InChIKey is WVUHKJUVMVKBDH-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H27N5O2S2/c1-15-14-20(16(2)28(15)18-11-12-18)23-22(21-6-4-5-13-25-21)26-24(32)29(23)19-9-7-17(8-10-19)27-33(3,30)31/h4-10,13-14,18,22-23,27H,11-12H2,1-3H3,(H,26,32)/t22-,23-/m1/s1.

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

N-[4-[(4S,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 481.65 g/mol, XLogP of 4.38, 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-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100612001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).