4-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-chloro-3-[C-ethenyl-N-(2-methylphenyl)carbonimidoyl]phenyl]benzamide

C29H29ClN4O4S — CID 88542849

About 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-chloro-3-[C-ethenyl-N-(2-methylphenyl)carbonimidoyl]phenyl]benzamide

4-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-chloro-3-[C-ethenyl-N-(2-methylphenyl)carbonimidoyl]phenyl]benzamide (PubChem CID 88542849) has the molecular formula C29H29ClN4O4S and a molecular weight of 565.10 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-chloro-3-[C-ethenyl-N-(2-methylphenyl)carbonimidoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-chloro-3-[C-ethenyl-N-(2-methylphenyl)carbonimidoyl]phenyl]benzamide
• PubChem CID: 88542849
• Molecular Formula: C29H29ClN4O4S
• Molecular Weight: 565.10 g/mol
• Exact Mass: 564.16
• IUPAC Name: 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-chloro-3-[C-ethenyl-N-(2-methylphenyl)carbonimidoyl]phenyl]benzamide
• SMILES: C=C/C(=N\c1ccccc1C)c1cc(NC(=O)c2ccc(S(=O)(=O)N3CCN(C(C)=O)CC3)cc2)ccc1Cl
• InChI: InChI=1S/C29H29ClN4O4S/c1-4-27(32-28-8-6-5-7-20(28)2)25-19-23(11-14-26(25)30)31-29(36)22-9-12-24(13-10-22)39(37,38)34-17-15-33(16-18-34)21(3)35/h4-14,19H,1,15-18H2,2-3H3,(H,31,36)/b32-27+
• InChIKey: ROPYAXZFDAOJGN-QVAGMWBUSA-N
• XLogP: 5.06
• TPSA: 99.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.10
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-chloro-3-[C-ethenyl-N-(2-methylphenyl)carbonimidoyl]phenyl]benzamide?

The IUPAC name of 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-chloro-3-[C-ethenyl-N-(2-methylphenyl)carbonimidoyl]phenyl]benzamide (CID 88542849) is 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-chloro-3-[C-ethenyl-N-(2-methylphenyl)carbonimidoyl]phenyl]benzamide.

What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-chloro-3-[C-ethenyl-N-(2-methylphenyl)carbonimidoyl]phenyl]benzamide?

The canonical SMILES for 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-chloro-3-[C-ethenyl-N-(2-methylphenyl)carbonimidoyl]phenyl]benzamide is C=C/C(=N\c1ccccc1C)c1cc(NC(=O)c2ccc(S(=O)(=O)N3CCN(C(C)=O)CC3)cc2)ccc1Cl.

What is the InChIKey of 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-chloro-3-[C-ethenyl-N-(2-methylphenyl)carbonimidoyl]phenyl]benzamide?

The InChIKey is ROPYAXZFDAOJGN-QVAGMWBUSA-N. The full InChI is InChI=1S/C29H29ClN4O4S/c1-4-27(32-28-8-6-5-7-20(28)2)25-19-23(11-14-26(25)30)31-29(36)22-9-12-24(13-10-22)39(37,38)34-17-15-33(16-18-34)21(3)35/h4-14,19H,1,15-18H2,2-3H3,(H,31,36)/b32-27+.

What are the key properties of 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-chloro-3-[C-ethenyl-N-(2-methylphenyl)carbonimidoyl]phenyl]benzamide?

4-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-chloro-3-[C-ethenyl-N-(2-methylphenyl)carbonimidoyl]phenyl]benzamide has a molecular weight of 565.10 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-chloro-3-[C-ethenyl-N-(2-methylphenyl)carbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 88542849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).