N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-[[[(E)-3-methylpent-2-en-2-yl]amino]methylideneamino]ethylsulfonyl]benzamide

C27H29ClN4O3S — CID 143831213

About N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-[[[(E)-3-methylpent-2-en-2-yl]amino]methylideneamino]ethylsulfonyl]benzamide

N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-[[[(E)-3-methylpent-2-en-2-yl]amino]methylideneamino]ethylsulfonyl]benzamide (PubChem CID 143831213) has the molecular formula C27H29ClN4O3S and a molecular weight of 525.07 g/mol. Its IUPAC name is N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-[[[(E)-3-methylpent-2-en-2-yl]amino]methylideneamino]ethylsulfonyl]benzamide.

Molecular Properties

• Compound Name: N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-[[[(E)-3-methylpent-2-en-2-yl]amino]methylideneamino]ethylsulfonyl]benzamide
• PubChem CID: 143831213
• Molecular Formula: C27H29ClN4O3S
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.16
• IUPAC Name: N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-[[[(E)-3-methylpent-2-en-2-yl]amino]methylideneamino]ethylsulfonyl]benzamide
• SMILES: CC/C(C)=C(\C)N/C=N/CCS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1
• InChI: InChI=1S/C27H29ClN4O3S/c1-4-19(2)20(3)31-18-29-15-16-36(34,35)23-11-8-21(9-12-23)27(33)32-22-10-13-25(28)24(17-22)26-7-5-6-14-30-26/h5-14,17-18H,4,15-16H2,1-3H3,(H,29,31)(H,32,33)/b20-19+
• InChIKey: LDSHXGVYMHXWPK-FMQUCBEESA-N
• XLogP: 5.75
• TPSA: 100.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-chloro-3-pyridin-2-ylphenyl)-4-[2-[[[(E)-3-methylpent-2-en-2-yl]amino]methylideneamino]ethylsulfonyl]benzamide?

The IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-[[[(E)-3-methylpent-2-en-2-yl]amino]methylideneamino]ethylsulfonyl]benzamide (CID 143831213) is N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-[[[(E)-3-methylpent-2-en-2-yl]amino]methylideneamino]ethylsulfonyl]benzamide.

What is the SMILES notation for N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-[[[(E)-3-methylpent-2-en-2-yl]amino]methylideneamino]ethylsulfonyl]benzamide?

The canonical SMILES for N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-[[[(E)-3-methylpent-2-en-2-yl]amino]methylideneamino]ethylsulfonyl]benzamide is CC/C(C)=C(\C)N/C=N/CCS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.

What is the InChIKey of N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-[[[(E)-3-methylpent-2-en-2-yl]amino]methylideneamino]ethylsulfonyl]benzamide?

The InChIKey is LDSHXGVYMHXWPK-FMQUCBEESA-N. The full InChI is InChI=1S/C27H29ClN4O3S/c1-4-19(2)20(3)31-18-29-15-16-36(34,35)23-11-8-21(9-12-23)27(33)32-22-10-13-25(28)24(17-22)26-7-5-6-14-30-26/h5-14,17-18H,4,15-16H2,1-3H3,(H,29,31)(H,32,33)/b20-19+.

What are the key properties of N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-[[[(E)-3-methylpent-2-en-2-yl]amino]methylideneamino]ethylsulfonyl]benzamide?

N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-[[[(E)-3-methylpent-2-en-2-yl]amino]methylideneamino]ethylsulfonyl]benzamide has a molecular weight of 525.07 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-[[[(E)-3-methylpent-2-en-2-yl]amino]methylideneamino]ethylsulfonyl]benzamide is sourced from PubChem (CID 143831213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).