4-chloro-N-[1-[(E)-[(cyanoamino)-[[5-(4-fluorophenyl)sulfonyl-3-pyridinyl]amino]methylidene]amino]-2,2-dimethylpropyl]benzamide

C25H24ClFN6O3S — CID 18770609

About 4-chloro-N-[1-[(E)-[(cyanoamino)-[[5-(4-fluorophenyl)sulfonyl-3-pyridinyl]amino]methylidene]amino]-2,2-dimethylpropyl]benzamide

4-chloro-N-[1-[(E)-[(cyanoamino)-[[5-(4-fluorophenyl)sulfonyl-3-pyridinyl]amino]methylidene]amino]-2,2-dimethylpropyl]benzamide (PubChem CID 18770609) has the molecular formula C25H24ClFN6O3S and a molecular weight of 543.02 g/mol. Its IUPAC name is 4-chloro-N-[1-[(E)-[(cyanoamino)-[[5-(4-fluorophenyl)sulfonyl-3-pyridinyl]amino]methylidene]amino]-2,2-dimethylpropyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[(E)-[(cyanoamino)-[[5-(4-fluorophenyl)sulfonyl-3-pyridinyl]amino]methylidene]amino]-2,2-dimethylpropyl]benzamide
• PubChem CID: 18770609
• Molecular Formula: C25H24ClFN6O3S
• Molecular Weight: 543.02 g/mol
• Exact Mass: 542.13
• IUPAC Name: 4-chloro-N-[1-[(E)-[(cyanoamino)-[[5-(4-fluorophenyl)sulfonyl-3-pyridinyl]amino]methylidene]amino]-2,2-dimethylpropyl]benzamide
• SMILES: CC(C)(C)C(/N=C(/NC#N)Nc1cncc(S(=O)(=O)c2ccc(F)cc2)c1)NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H24ClFN6O3S/c1-25(2,3)23(32-22(34)16-4-6-17(26)7-5-16)33-24(30-15-28)31-19-12-21(14-29-13-19)37(35,36)20-10-8-18(27)9-11-20/h4-14,23H,1-3H3,(H,32,34)(H2,30,31,33)
• InChIKey: COFCRXXHOLSNFA-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 136.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.02
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 4-chloro-N-[1-[(E)-[(cyanoamino)-[[5-(4-fluorophenyl)sulfonyl-3-pyridinyl]amino]methylidene]amino]-2,2-dimethylpropyl]benzamide?

The IUPAC name of 4-chloro-N-[1-[(E)-[(cyanoamino)-[[5-(4-fluorophenyl)sulfonyl-3-pyridinyl]amino]methylidene]amino]-2,2-dimethylpropyl]benzamide (CID 18770609) is 4-chloro-N-[1-[(E)-[(cyanoamino)-[[5-(4-fluorophenyl)sulfonyl-3-pyridinyl]amino]methylidene]amino]-2,2-dimethylpropyl]benzamide.

What is the SMILES notation for 4-chloro-N-[1-[(E)-[(cyanoamino)-[[5-(4-fluorophenyl)sulfonyl-3-pyridinyl]amino]methylidene]amino]-2,2-dimethylpropyl]benzamide?

The canonical SMILES for 4-chloro-N-[1-[(E)-[(cyanoamino)-[[5-(4-fluorophenyl)sulfonyl-3-pyridinyl]amino]methylidene]amino]-2,2-dimethylpropyl]benzamide is CC(C)(C)C(/N=C(/NC#N)Nc1cncc(S(=O)(=O)c2ccc(F)cc2)c1)NC(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[1-[(E)-[(cyanoamino)-[[5-(4-fluorophenyl)sulfonyl-3-pyridinyl]amino]methylidene]amino]-2,2-dimethylpropyl]benzamide?

The InChIKey is COFCRXXHOLSNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O3S/c1-25(2,3)23(32-22(34)16-4-6-17(26)7-5-16)33-24(30-15-28)31-19-12-21(14-29-13-19)37(35,36)20-10-8-18(27)9-11-20/h4-14,23H,1-3H3,(H,32,34)(H2,30,31,33).

What are the key properties of 4-chloro-N-[1-[(E)-[(cyanoamino)-[[5-(4-fluorophenyl)sulfonyl-3-pyridinyl]amino]methylidene]amino]-2,2-dimethylpropyl]benzamide?

4-chloro-N-[1-[(E)-[(cyanoamino)-[[5-(4-fluorophenyl)sulfonyl-3-pyridinyl]amino]methylidene]amino]-2,2-dimethylpropyl]benzamide has a molecular weight of 543.02 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-[(E)-[(cyanoamino)-[[5-(4-fluorophenyl)sulfonyl-3-pyridinyl]amino]methylidene]amino]-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 18770609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).