N-[2-methyl-4-[(4S,5S)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C26H23N5O5S2 — CID 100643121

About N-[2-methyl-4-[(4S,5S)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[2-methyl-4-[(4S,5S)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100643121) has the molecular formula C26H23N5O5S2 and a molecular weight of 549.63 g/mol. Its IUPAC name is N-[2-methyl-4-[(4S,5S)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-methyl-4-[(4S,5S)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100643121
• Molecular Formula: C26H23N5O5S2
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.11
• IUPAC Name: N-[2-methyl-4-[(4S,5S)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3[N+](=O)[O-])o2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C26H23N5O5S2/c1-16-15-17(10-11-19(16)29-38(2,34)35)30-25(24(28-26(30)37)20-8-5-6-14-27-20)23-13-12-22(36-23)18-7-3-4-9-21(18)31(32)33/h3-15,24-25,29H,1-2H3,(H,28,37)/t24-,25-/m1/s1
• InChIKey: RKPJSSSPIOGLKA-JWQCQUIFSA-N
• XLogP: 5.11
• TPSA: 130.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-methyl-4-[(4S,5S)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100643121) is N-[2-methyl-4-[(4S,5S)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[2-methyl-4-[(4S,5S)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3[N+](=O)[O-])o2)ccc1NS(C)(=O)=O.

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

The InChIKey is RKPJSSSPIOGLKA-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H23N5O5S2/c1-16-15-17(10-11-19(16)29-38(2,34)35)30-25(24(28-26(30)37)20-8-5-6-14-27-20)23-13-12-22(36-23)18-7-3-4-9-21(18)31(32)33/h3-15,24-25,29H,1-2H3,(H,28,37)/t24-,25-/m1/s1.

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

N-[2-methyl-4-[(4S,5S)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 549.63 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-4-[(4S,5S)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100643121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).