[5-[4-[(3-nitrobenzoyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylimino-(3-nitrobenzoyl)iminoazanium

C24H22N7O8S2+ — CID 175247307

About [5-[4-[(3-nitrobenzoyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylimino-(3-nitrobenzoyl)iminoazanium

[5-[4-[(3-nitrobenzoyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylimino-(3-nitrobenzoyl)iminoazanium (PubChem CID 175247307) has the molecular formula C24H22N7O8S2+ and a molecular weight of 600.62 g/mol. Its IUPAC name is [5-[4-[(3-nitrobenzoyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylimino-(3-nitrobenzoyl)iminoazanium.

Molecular Properties

• Compound Name: [5-[4-[(3-nitrobenzoyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylimino-(3-nitrobenzoyl)iminoazanium
• PubChem CID: 175247307
• Molecular Formula: C24H22N7O8S2+
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.10
• IUPAC Name: [5-[4-[(3-nitrobenzoyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylimino-(3-nitrobenzoyl)iminoazanium
• SMILES: O=C(N=[N+]=NCc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccc([N+](=O)[O-])c3)CC2)s1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H21N7O8S2/c32-23(16-3-1-5-19(13-16)30(34)35)26-18-9-11-29(12-10-18)41(38,39)22-8-7-21(40-22)15-25-28-27-24(33)17-4-2-6-20(14-17)31(36)37/h1-8,13-14,18H,9-12,15H2/p+1
• InChIKey: JHDFYZJTWNRCAW-UHFFFAOYSA-O
• XLogP: 3.46
• TPSA: 208.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[4-[(3-nitrobenzoyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylimino-(3-nitrobenzoyl)iminoazanium?

The IUPAC name of [5-[4-[(3-nitrobenzoyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylimino-(3-nitrobenzoyl)iminoazanium (CID 175247307) is [5-[4-[(3-nitrobenzoyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylimino-(3-nitrobenzoyl)iminoazanium.

What is the SMILES notation for [5-[4-[(3-nitrobenzoyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylimino-(3-nitrobenzoyl)iminoazanium?

The canonical SMILES for [5-[4-[(3-nitrobenzoyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylimino-(3-nitrobenzoyl)iminoazanium is O=C(N=[N+]=NCc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccc([N+](=O)[O-])c3)CC2)s1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of [5-[4-[(3-nitrobenzoyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylimino-(3-nitrobenzoyl)iminoazanium?

The InChIKey is JHDFYZJTWNRCAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21N7O8S2/c32-23(16-3-1-5-19(13-16)30(34)35)26-18-9-11-29(12-10-18)41(38,39)22-8-7-21(40-22)15-25-28-27-24(33)17-4-2-6-20(14-17)31(36)37/h1-8,13-14,18H,9-12,15H2/p+1.

What are the key properties of [5-[4-[(3-nitrobenzoyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylimino-(3-nitrobenzoyl)iminoazanium?

[5-[4-[(3-nitrobenzoyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylimino-(3-nitrobenzoyl)iminoazanium has a molecular weight of 600.62 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[(3-nitrobenzoyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylimino-(3-nitrobenzoyl)iminoazanium is sourced from PubChem (CID 175247307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).