3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide

C16H13Cl3N6O7S2 — CID 5057243

About 3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide

3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 5057243) has the molecular formula C16H13Cl3N6O7S2 and a molecular weight of 571.81 g/mol. Its IUPAC name is 3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 5057243
• Molecular Formula: C16H13Cl3N6O7S2
• Molecular Weight: 571.81 g/mol
• Exact Mass: 569.94
• IUPAC Name: 3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
• SMILES: NS(=O)(=O)c1ccc(NC(=S)NC(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1
• InChI: InChI=1S/C16H13Cl3N6O7S2/c17-16(18,19)14(23-15(33)21-9-1-3-12(4-2-9)34(20,31)32)22-13(26)8-5-10(24(27)28)7-11(6-8)25(29)30/h1-7,14H,(H,22,26)(H2,20,31,32)(H2,21,23,33)
• InChIKey: DOMCYMHNIUBUMX-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 199.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.81
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide (CID 5057243) is 3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide.

What is the SMILES notation for 3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide?

The canonical SMILES for 3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide is NS(=O)(=O)c1ccc(NC(=S)NC(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1.

What is the InChIKey of 3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide?

The InChIKey is DOMCYMHNIUBUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N6O7S2/c17-16(18,19)14(23-15(33)21-9-1-3-12(4-2-9)34(20,31)32)22-13(26)8-5-10(24(27)28)7-11(6-8)25(29)30/h1-7,14H,(H,22,26)(H2,20,31,32)(H2,21,23,33).

What are the key properties of 3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide?

3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 571.81 g/mol, XLogP of 2.56, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 5057243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).