4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

C26H21ClN6O3S — CID 162650721

About 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 162650721) has the molecular formula C26H21ClN6O3S and a molecular weight of 533.01 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
• PubChem CID: 162650721
• Molecular Formula: C26H21ClN6O3S
• Molecular Weight: 533.01 g/mol
• Exact Mass: 532.11
• IUPAC Name: 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
• SMILES: COc1ccc(/C=N/Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)cc1
• InChI: InChI=1S/C26H21ClN6O3S/c1-36-21-10-2-17(3-11-21)14-31-32-25-24-23(18-4-6-19(27)7-5-18)15-33(26(24)30-16-29-25)20-8-12-22(13-9-20)37(28,34)35/h2-16H,1H3,(H2,28,34,35)(H,29,30,32)/b31-14+
• InChIKey: AGYOQXUERREJAL-XAZZYMPDSA-N
• XLogP: 4.84
• TPSA: 124.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.01
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?

The IUPAC name of 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 162650721) is 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

What is the SMILES notation for 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?

The canonical SMILES for 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is COc1ccc(/C=N/Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)cc1.

What is the InChIKey of 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?

The InChIKey is AGYOQXUERREJAL-XAZZYMPDSA-N. The full InChI is InChI=1S/C26H21ClN6O3S/c1-36-21-10-2-17(3-11-21)14-31-32-25-24-23(18-4-6-19(27)7-5-18)15-33(26(24)30-16-29-25)20-8-12-22(13-9-20)37(28,34)35/h2-16H,1H3,(H2,28,34,35)(H,29,30,32)/b31-14+.

What are the key properties of 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?

4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 533.01 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 162650721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).