N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[(2-nitrophenyl)sulfonylamino]benzamide

C22H17N5O6S2 — CID 45019416

About N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[(2-nitrophenyl)sulfonylamino]benzamide

N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[(2-nitrophenyl)sulfonylamino]benzamide (PubChem CID 45019416) has the molecular formula C22H17N5O6S2 and a molecular weight of 511.54 g/mol. Its IUPAC name is N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[(2-nitrophenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[(2-nitrophenyl)sulfonylamino]benzamide
• PubChem CID: 45019416
• Molecular Formula: C22H17N5O6S2
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.06
• IUPAC Name: N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[(2-nitrophenyl)sulfonylamino]benzamide
• SMILES: COc1ccc(-c2nnc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4[N+](=O)[O-])c3)s2)cc1
• InChI: InChI=1S/C22H17N5O6S2/c1-33-17-11-9-14(10-12-17)21-24-25-22(34-21)23-20(28)15-5-4-6-16(13-15)26-35(31,32)19-8-3-2-7-18(19)27(29)30/h2-13,26H,1H3,(H,23,25,28)
• InChIKey: NZLFHDCVWJVOCE-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 153.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[(2-nitrophenyl)sulfonylamino]benzamide?

The IUPAC name of N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[(2-nitrophenyl)sulfonylamino]benzamide (CID 45019416) is N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[(2-nitrophenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[(2-nitrophenyl)sulfonylamino]benzamide?

The canonical SMILES for N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[(2-nitrophenyl)sulfonylamino]benzamide is COc1ccc(-c2nnc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4[N+](=O)[O-])c3)s2)cc1.

What is the InChIKey of N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[(2-nitrophenyl)sulfonylamino]benzamide?

The InChIKey is NZLFHDCVWJVOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O6S2/c1-33-17-11-9-14(10-12-17)21-24-25-22(34-21)23-20(28)15-5-4-6-16(13-15)26-35(31,32)19-8-3-2-7-18(19)27(29)30/h2-13,26H,1H3,(H,23,25,28).

What are the key properties of N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[(2-nitrophenyl)sulfonylamino]benzamide?

N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[(2-nitrophenyl)sulfonylamino]benzamide has a molecular weight of 511.54 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[(2-nitrophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 45019416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).