N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C27H28N6O2S2 — CID 100617075

About N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100617075) has the molecular formula C27H28N6O2S2 and a molecular weight of 532.70 g/mol. Its IUPAC name is N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100617075
• Molecular Formula: C27H28N6O2S2
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.17
• IUPAC Name: N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: Cc1cccnc1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1C
• InChI: InChI=1S/C27H28N6O2S2/c1-17-8-7-15-29-26(17)32-18(2)16-22(19(32)3)25-24(23-9-5-6-14-28-23)30-27(36)33(25)21-12-10-20(11-13-21)31-37(4,34)35/h5-16,24-25,31H,1-4H3,(H,30,36)/t24-,25+/m0/s1
• InChIKey: SGKICSZQMDSIQP-LOSJGSFVSA-N
• XLogP: 4.74
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.70
LogP ≤ 5	4.74
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-[4-[(4R,5R)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100617075) is N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is Cc1cccnc1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1C.

What is the InChIKey of N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The InChIKey is SGKICSZQMDSIQP-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H28N6O2S2/c1-17-8-7-15-29-26(17)32-18(2)16-22(19(32)3)25-24(23-9-5-6-14-28-23)30-27(36)33(25)21-12-10-20(11-13-21)31-37(4,34)35/h5-16,24-25,31H,1-4H3,(H,30,36)/t24-,25+/m0/s1.

What are the key properties of N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 532.70 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100617075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).