(4-chlorobenzoyl)imino-[[5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium

C22H20Cl2N5O3S2+ — CID 174521430

About (4-chlorobenzoyl)imino-[[5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium

(4-chlorobenzoyl)imino-[[5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium (PubChem CID 174521430) has the molecular formula C22H20Cl2N5O3S2+ and a molecular weight of 537.47 g/mol. Its IUPAC name is (4-chlorobenzoyl)imino-[[5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium.

Molecular Properties

• Compound Name: (4-chlorobenzoyl)imino-[[5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium
• PubChem CID: 174521430
• Molecular Formula: C22H20Cl2N5O3S2+
• Molecular Weight: 537.47 g/mol
• Exact Mass: 536.04
• IUPAC Name: (4-chlorobenzoyl)imino-[[5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium
• SMILES: O=C(N=[N+]=NCc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)s1)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H20Cl2N5O3S2/c23-17-3-1-16(2-4-17)22(30)26-27-25-15-20-9-10-21(33-20)34(31,32)29-13-11-28(12-14-29)19-7-5-18(24)6-8-19/h1-10H,11-15H2/q+1
• InChIKey: ITRLRUVAANIBFG-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 96.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.47
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chlorobenzoyl)imino-[[5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium?

The IUPAC name of (4-chlorobenzoyl)imino-[[5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium (CID 174521430) is (4-chlorobenzoyl)imino-[[5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium.

What is the SMILES notation for (4-chlorobenzoyl)imino-[[5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium?

The canonical SMILES for (4-chlorobenzoyl)imino-[[5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium is O=C(N=[N+]=NCc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)s1)c1ccc(Cl)cc1.

What is the InChIKey of (4-chlorobenzoyl)imino-[[5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium?

The InChIKey is ITRLRUVAANIBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N5O3S2/c23-17-3-1-16(2-4-17)22(30)26-27-25-15-20-9-10-21(33-20)34(31,32)29-13-11-28(12-14-29)19-7-5-18(24)6-8-19/h1-10H,11-15H2/q+1.

What are the key properties of (4-chlorobenzoyl)imino-[[5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium?

(4-chlorobenzoyl)imino-[[5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium has a molecular weight of 537.47 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorobenzoyl)imino-[[5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium is sourced from PubChem (CID 174521430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).