3-[[[(4-chlorophenyl)-phenylmethyl]-methylidene-oxo-λ6-sulfanyl]amino]-N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]benzenesulfonamide

C34H28ClN7O6S2 — CID 20603749

About 3-[[[(4-chlorophenyl)-phenylmethyl]-methylidene-oxo-λ6-sulfanyl]amino]-N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]benzenesulfonamide

3-[[[(4-chlorophenyl)-phenylmethyl]-methylidene-oxo-λ6-sulfanyl]amino]-N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]benzenesulfonamide (PubChem CID 20603749) has the molecular formula C34H28ClN7O6S2 and a molecular weight of 730.23 g/mol. Its IUPAC name is 3-[[[(4-chlorophenyl)-phenylmethyl]-methylidene-oxo-λ6-sulfanyl]amino]-N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[[[(4-chlorophenyl)-phenylmethyl]-methylidene-oxo-λ6-sulfanyl]amino]-N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]benzenesulfonamide
• PubChem CID: 20603749
• Molecular Formula: C34H28ClN7O6S2
• Molecular Weight: 730.23 g/mol
• Exact Mass: 729.12
• IUPAC Name: 3-[[[(4-chlorophenyl)-phenylmethyl]-methylidene-oxo-λ6-sulfanyl]amino]-N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]benzenesulfonamide
• SMILES: C=S(=O)(Nc1cccc(S(=O)(=O)Nc2ccc(NNC(=O)n3ncc4c([N+](=O)[O-])cccc43)cc2)c1)C(c1ccccc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C34H28ClN7O6S2/c1-49(46,33(23-7-3-2-4-8-23)24-13-15-25(35)16-14-24)39-28-9-5-10-29(21-28)50(47,48)40-27-19-17-26(18-20-27)37-38-34(43)41-31-11-6-12-32(42(44)45)30(31)22-36-41/h2-22,33,37,40H,1H2,(H,38,43)(H,39,46)
• InChIKey: RBXUTQHKQXDYRB-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 177.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.23
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 3-[[[(4-chlorophenyl)-phenylmethyl]-methylidene-oxo-λ6-sulfanyl]amino]-N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]benzenesulfonamide?

The IUPAC name of 3-[[[(4-chlorophenyl)-phenylmethyl]-methylidene-oxo-λ6-sulfanyl]amino]-N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]benzenesulfonamide (CID 20603749) is 3-[[[(4-chlorophenyl)-phenylmethyl]-methylidene-oxo-λ6-sulfanyl]amino]-N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]benzenesulfonamide.

What is the SMILES notation for 3-[[[(4-chlorophenyl)-phenylmethyl]-methylidene-oxo-λ6-sulfanyl]amino]-N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]benzenesulfonamide?

The canonical SMILES for 3-[[[(4-chlorophenyl)-phenylmethyl]-methylidene-oxo-λ6-sulfanyl]amino]-N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]benzenesulfonamide is C=S(=O)(Nc1cccc(S(=O)(=O)Nc2ccc(NNC(=O)n3ncc4c([N+](=O)[O-])cccc43)cc2)c1)C(c1ccccc1)c1ccc(Cl)cc1.

What is the InChIKey of 3-[[[(4-chlorophenyl)-phenylmethyl]-methylidene-oxo-λ6-sulfanyl]amino]-N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]benzenesulfonamide?

The InChIKey is RBXUTQHKQXDYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClN7O6S2/c1-49(46,33(23-7-3-2-4-8-23)24-13-15-25(35)16-14-24)39-28-9-5-10-29(21-28)50(47,48)40-27-19-17-26(18-20-27)37-38-34(43)41-31-11-6-12-32(42(44)45)30(31)22-36-41/h2-22,33,37,40H,1H2,(H,38,43)(H,39,46).

What are the key properties of 3-[[[(4-chlorophenyl)-phenylmethyl]-methylidene-oxo-λ6-sulfanyl]amino]-N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]benzenesulfonamide?

3-[[[(4-chlorophenyl)-phenylmethyl]-methylidene-oxo-λ6-sulfanyl]amino]-N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]benzenesulfonamide has a molecular weight of 730.23 g/mol, XLogP of 6.82, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(4-chlorophenyl)-phenylmethyl]-methylidene-oxo-λ6-sulfanyl]amino]-N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 20603749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).