N-[5-[(4S,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

C27H25ClN4O4S2 — CID 100653915

About N-[5-[(4S,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

N-[5-[(4S,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 100653915) has the molecular formula C27H25ClN4O4S2 and a molecular weight of 569.11 g/mol. Its IUPAC name is N-[5-[(4S,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[(4S,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• PubChem CID: 100653915
• Molecular Formula: C27H25ClN4O4S2
• Molecular Weight: 569.11 g/mol
• Exact Mass: 568.10
• IUPAC Name: N-[5-[(4S,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• SMILES: COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1NS(C)(=O)=O
• InChI: InChI=1S/C27H25ClN4O4S2/c1-16-7-8-17(28)14-19(16)22-11-12-24(36-22)26-25(20-6-4-5-13-29-20)30-27(37)32(26)18-9-10-23(35-2)21(15-18)31-38(3,33)34/h4-15,25-26,31H,1-3H3,(H,30,37)/t25-,26+/m1/s1
• InChIKey: CBGDPLAGOIABMX-FTJBHMTQSA-N
• XLogP: 5.86
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.11
LogP ≤ 5	5.86
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-[5-[(4S,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The IUPAC name of N-[5-[(4S,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (CID 100653915) is N-[5-[(4S,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

What is the SMILES notation for N-[5-[(4S,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The canonical SMILES for N-[5-[(4S,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1NS(C)(=O)=O.

What is the InChIKey of N-[5-[(4S,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The InChIKey is CBGDPLAGOIABMX-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H25ClN4O4S2/c1-16-7-8-17(28)14-19(16)22-11-12-24(36-22)26-25(20-6-4-5-13-29-20)30-27(37)32(26)18-9-10-23(35-2)21(15-18)31-38(3,33)34/h4-15,25-26,31H,1-3H3,(H,30,37)/t25-,26+/m1/s1.

What are the key properties of N-[5-[(4S,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

N-[5-[(4S,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 569.11 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4S,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 100653915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).