N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide

C34H28N4O4S2 — CID 75408906

About N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide

N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide (PubChem CID 75408906) has the molecular formula C34H28N4O4S2 and a molecular weight of 620.76 g/mol. Its IUPAC name is N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide
• PubChem CID: 75408906
• Molecular Formula: C34H28N4O4S2
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.16
• IUPAC Name: N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide
• SMILES: Cc1ccc(S(=O)(=O)/N=C(/N=C2C=CC(=N/C(=N/S(=O)(=O)c3ccc(C)cc3)c3ccccc3)C=C2)c2ccccc2)cc1
• InChI: InChI=1S/C34H28N4O4S2/c1-25-13-21-31(22-14-25)43(39,40)37-33(27-9-5-3-6-10-27)35-29-17-19-30(20-18-29)36-34(28-11-7-4-8-12-28)38-44(41,42)32-23-15-26(2)16-24-32/h3-24H,1-2H3/b35-29-,36-30+,37-33+,38-34+
• InChIKey: YDFMYUFOICJSPB-UAOKTBNWSA-N
• XLogP: 6.28
• TPSA: 117.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.76
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide?

The IUPAC name of N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide (CID 75408906) is N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide.

What is the SMILES notation for N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide?

The canonical SMILES for N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide is Cc1ccc(S(=O)(=O)/N=C(/N=C2C=CC(=N/C(=N/S(=O)(=O)c3ccc(C)cc3)c3ccccc3)C=C2)c2ccccc2)cc1.

What is the InChIKey of N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide?

The InChIKey is YDFMYUFOICJSPB-UAOKTBNWSA-N. The full InChI is InChI=1S/C34H28N4O4S2/c1-25-13-21-31(22-14-25)43(39,40)37-33(27-9-5-3-6-10-27)35-29-17-19-30(20-18-29)36-34(28-11-7-4-8-12-28)38-44(41,42)32-23-15-26(2)16-24-32/h3-24H,1-2H3/b35-29-,36-30+,37-33+,38-34+.

What are the key properties of N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide?

N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide has a molecular weight of 620.76 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide is sourced from PubChem (CID 75408906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).