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

C33H26ClN5O7S — CID 6156085

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

N-(4-chlorophenyl)-3-[(7Z)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide (PubChem CID 6156085) has the molecular formula C33H26ClN5O7S and a molecular weight of 672.12 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[(7Z)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-3-[(7Z)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide
• PubChem CID: 6156085
• Molecular Formula: C33H26ClN5O7S
• Molecular Weight: 672.12 g/mol
• Exact Mass: 671.12
• IUPAC Name: N-(4-chlorophenyl)-3-[(7Z)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide
• SMILES: O=C(c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)N1N=C2/C(=C\c3cccc([N+](=O)[O-])c3)CCCC2C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C33H26ClN5O7S/c34-25-13-15-26(16-14-25)36-47(45,46)29-11-3-8-24(20-29)33(40)37-32(23-7-2-10-28(19-23)39(43)44)30-12-4-6-22(31(30)35-37)17-21-5-1-9-27(18-21)38(41)42/h1-3,5,7-11,13-20,30,32,36H,4,6,12H2/b22-17-
• InChIKey: ZYWWWHFAYPPQST-XLNRJJMWSA-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 N-(4-chlorophenyl)-3-[(7Z)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide?

The IUPAC name of N-(4-chlorophenyl)-3-[(7Z)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide (CID 6156085) is N-(4-chlorophenyl)-3-[(7Z)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide.

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

The canonical SMILES for N-(4-chlorophenyl)-3-[(7Z)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide is O=C(c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)N1N=C2/C(=C\c3cccc([N+](=O)[O-])c3)CCCC2C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is ZYWWWHFAYPPQST-XLNRJJMWSA-N. The full InChI is InChI=1S/C33H26ClN5O7S/c34-25-13-15-26(16-14-25)36-47(45,46)29-11-3-8-24(20-29)33(40)37-32(23-7-2-10-28(19-23)39(43)44)30-12-4-6-22(31(30)35-37)17-21-5-1-9-27(18-21)38(41)42/h1-3,5,7-11,13-20,30,32,36H,4,6,12H2/b22-17-.

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

N-(4-chlorophenyl)-3-[(7Z)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]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 N-(4-chlorophenyl)-3-[(7Z)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide is sourced from PubChem (CID 6156085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).