5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]-N,N-dipropylbenzenesulfonamide

C28H28N6O6S2 — CID 124530192

About 5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]-N,N-dipropylbenzenesulfonamide

5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]-N,N-dipropylbenzenesulfonamide (PubChem CID 124530192) has the molecular formula C28H28N6O6S2 and a molecular weight of 608.70 g/mol. Its IUPAC name is 5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]-N,N-dipropylbenzenesulfonamide.

Molecular Properties

• Compound Name: 5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]-N,N-dipropylbenzenesulfonamide
• PubChem CID: 124530192
• Molecular Formula: C28H28N6O6S2
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.15
• IUPAC Name: 5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]-N,N-dipropylbenzenesulfonamide
• SMILES: CCCN(CCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C\c1ccc(Sc2cccc3cccnc23)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H28N6O6S2/c1-3-15-32(16-4-2)42(39,40)27-18-22(33(35)36)11-12-23(27)31-30-19-20-10-13-25(24(17-20)34(37)38)41-26-9-5-7-21-8-6-14-29-28(21)26/h5-14,17-19,31H,3-4,15-16H2,1-2H3/b30-19-
• InChIKey: QDNYEIFALSXAPW-FSGOGVSDSA-N
• XLogP: 6.46
• TPSA: 160.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]-N,N-dipropylbenzenesulfonamide?

The IUPAC name of 5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]-N,N-dipropylbenzenesulfonamide (CID 124530192) is 5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]-N,N-dipropylbenzenesulfonamide.

What is the SMILES notation for 5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]-N,N-dipropylbenzenesulfonamide?

The canonical SMILES for 5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C\c1ccc(Sc2cccc3cccnc23)c([N+](=O)[O-])c1.

What is the InChIKey of 5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]-N,N-dipropylbenzenesulfonamide?

The InChIKey is QDNYEIFALSXAPW-FSGOGVSDSA-N. The full InChI is InChI=1S/C28H28N6O6S2/c1-3-15-32(16-4-2)42(39,40)27-18-22(33(35)36)11-12-23(27)31-30-19-20-10-13-25(24(17-20)34(37)38)41-26-9-5-7-21-8-6-14-29-28(21)26/h5-14,17-19,31H,3-4,15-16H2,1-2H3/b30-19-.

What are the key properties of 5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]-N,N-dipropylbenzenesulfonamide?

5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]-N,N-dipropylbenzenesulfonamide has a molecular weight of 608.70 g/mol, XLogP of 6.46, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 124530192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).