N-[4-[(4S,5R)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide

C26H22Cl2N4O3S2 — CID 100643392

About N-[4-[(4S,5R)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide

N-[4-[(4S,5R)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (PubChem CID 100643392) has the molecular formula C26H22Cl2N4O3S2 and a molecular weight of 573.53 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
• PubChem CID: 100643392
• Molecular Formula: C26H22Cl2N4O3S2
• Molecular Weight: 573.53 g/mol
• Exact Mass: 572.05
• IUPAC Name: N-[4-[(4S,5R)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
• SMILES: Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C26H22Cl2N4O3S2/c1-15-14-16(9-10-19(15)31-37(2,33)34)32-25(24(30-26(32)36)20-8-3-4-13-29-20)22-12-11-21(35-22)17-6-5-7-18(27)23(17)28/h3-14,24-25,31H,1-2H3,(H,30,36)/t24-,25+/m1/s1
• InChIKey: JPPMATBBBOYCRG-RPBOFIJWSA-N
• XLogP: 6.51
• TPSA: 87.47 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	573.53
LogP ≤ 5	6.51
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-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4S,5R)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (CID 100643392) is N-[4-[(4S,5R)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[(4S,5R)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)ccc1NS(C)(=O)=O.

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

The InChIKey is JPPMATBBBOYCRG-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H22Cl2N4O3S2/c1-15-14-16(9-10-19(15)31-37(2,33)34)32-25(24(30-26(32)36)20-8-3-4-13-29-20)22-12-11-21(35-22)17-6-5-7-18(27)23(17)28/h3-14,24-25,31H,1-2H3,(H,30,36)/t24-,25+/m1/s1.

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

N-[4-[(4S,5R)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide has a molecular weight of 573.53 g/mol, XLogP of 6.51, 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-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 100643392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).