3-[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide

C33H26ClN5O7S — CID 99668929

About 3-[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide

3-[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide (PubChem CID 99668929) has the molecular formula C33H26ClN5O7S and a molecular weight of 672.12 g/mol. Its IUPAC name is 3-[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide
• PubChem CID: 99668929
• Molecular Formula: C33H26ClN5O7S
• Molecular Weight: 672.12 g/mol
• Exact Mass: 671.12
• IUPAC Name: 3-[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide
• SMILES: O=C(c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C33H26ClN5O7S/c34-25-11-13-26(14-12-25)36-47(45,46)29-5-1-4-24(20-29)33(40)37-32(22-9-17-28(18-10-22)39(43)44)30-6-2-3-23(31(30)35-37)19-21-7-15-27(16-8-21)38(41)42/h1,4-5,7-20,30,32,36H,2-3,6H2/b23-19+/t30-,32+/m1/s1
• InChIKey: WRWDXTPZIZYFOL-LSIGONSASA-N
• XLogP: 7.39
• TPSA: 165.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.12
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide?

The IUPAC name of 3-[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide (CID 99668929) is 3-[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide.

What is the SMILES notation for 3-[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide?

The canonical SMILES for 3-[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide is O=C(c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 3-[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide?

The InChIKey is WRWDXTPZIZYFOL-LSIGONSASA-N. The full InChI is InChI=1S/C33H26ClN5O7S/c34-25-11-13-26(14-12-25)36-47(45,46)29-5-1-4-24(20-29)33(40)37-32(22-9-17-28(18-10-22)39(43)44)30-6-2-3-23(31(30)35-37)19-21-7-15-27(16-8-21)38(41)42/h1,4-5,7-20,30,32,36H,2-3,6H2/b23-19+/t30-,32+/m1/s1.

What are the key properties of 3-[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide?

3-[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide has a molecular weight of 672.12 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide is sourced from PubChem (CID 99668929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).