4-methyl-N-[(Z)-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]methylideneamino]benzenesulfonamide

C31H27N2O2PS — CID 23661314

About 4-methyl-N-[(Z)-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]methylideneamino]benzenesulfonamide

4-methyl-N-[(Z)-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]methylideneamino]benzenesulfonamide (PubChem CID 23661314) has the molecular formula C31H27N2O2PS and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(Z)-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]methylideneamino]benzenesulfonamide
• PubChem CID: 23661314
• Molecular Formula: C31H27N2O2PS
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.15
• IUPAC Name: 4-methyl-N-[(Z)-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]methylideneamino]benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N/N=C\C2=CC(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C=C2)cc1
• InChI: InChI=1S/C31H27N2O2PS/c1-25-17-21-31(22-18-25)37(34,35)33-32-24-26-19-20-30(23-26)36(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24,33H,1H3/b32-24-
• InChIKey: NWXRHJFGANGBDX-TZHWMEPESA-N
• XLogP: 4.92
• TPSA: 58.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]methylideneamino]benzenesulfonamide?

The IUPAC name of 4-methyl-N-[(Z)-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]methylideneamino]benzenesulfonamide (CID 23661314) is 4-methyl-N-[(Z)-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]methylideneamino]benzenesulfonamide.

What is the SMILES notation for 4-methyl-N-[(Z)-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]methylideneamino]benzenesulfonamide?

The canonical SMILES for 4-methyl-N-[(Z)-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]methylideneamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C\C2=CC(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C=C2)cc1.

What is the InChIKey of 4-methyl-N-[(Z)-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]methylideneamino]benzenesulfonamide?

The InChIKey is NWXRHJFGANGBDX-TZHWMEPESA-N. The full InChI is InChI=1S/C31H27N2O2PS/c1-25-17-21-31(22-18-25)37(34,35)33-32-24-26-19-20-30(23-26)36(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24,33H,1H3/b32-24-.

What are the key properties of 4-methyl-N-[(Z)-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]methylideneamino]benzenesulfonamide?

4-methyl-N-[(Z)-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]methylideneamino]benzenesulfonamide has a molecular weight of 522.61 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(Z)-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 23661314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).