N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

C24H21N7O7S2 — CID 4830838

About N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 4830838) has the molecular formula C24H21N7O7S2 and a molecular weight of 583.61 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
• PubChem CID: 4830838
• Molecular Formula: C24H21N7O7S2
• Molecular Weight: 583.61 g/mol
• Exact Mass: 583.09
• IUPAC Name: N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
• SMILES: COc1ccccc1NS(=O)(=O)c1ccc(NN=Cc2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H21N7O7S2/c1-29-12-11-25-24(29)39-23-10-7-16(13-21(23)31(34)35)15-26-27-18-9-8-17(14-20(18)30(32)33)40(36,37)28-19-5-3-4-6-22(19)38-2/h3-15,27-28H,1-2H3
• InChIKey: LYUJFKBSIXHINL-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 183.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.61
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?

The IUPAC name of N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 4830838) is N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

What is the SMILES notation for N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?

The canonical SMILES for N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is COc1ccccc1NS(=O)(=O)c1ccc(NN=Cc2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1.

What is the InChIKey of N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?

The InChIKey is LYUJFKBSIXHINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O7S2/c1-29-12-11-25-24(29)39-23-10-7-16(13-21(23)31(34)35)15-26-27-18-9-8-17(14-20(18)30(32)33)40(36,37)28-19-5-3-4-6-22(19)38-2/h3-15,27-28H,1-2H3.

What are the key properties of N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?

N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 583.61 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4830838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).