N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide

C22H18N4O7S2 — CID 121045166

About N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide

N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 121045166) has the molecular formula C22H18N4O7S2 and a molecular weight of 514.54 g/mol. Its IUPAC name is N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
• PubChem CID: 121045166
• Molecular Formula: C22H18N4O7S2
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.06
• IUPAC Name: N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nc4c(OC)cc([N+](=O)[O-])cc4s3)cc2)cc1
• InChI: InChI=1S/C22H18N4O7S2/c1-32-16-7-9-17(10-8-16)35(30,31)25-14-5-3-13(4-6-14)21(27)24-22-23-20-18(33-2)11-15(26(28)29)12-19(20)34-22/h3-12,25H,1-2H3,(H,23,24,27)
• InChIKey: OHNHSYBWOZLEFS-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 149.76 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	514.54
LogP ≤ 5	4.27
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-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

The IUPAC name of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide (CID 121045166) is N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide is COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nc4c(OC)cc([N+](=O)[O-])cc4s3)cc2)cc1.

What is the InChIKey of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

The InChIKey is OHNHSYBWOZLEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O7S2/c1-32-16-7-9-17(10-8-16)35(30,31)25-14-5-3-13(4-6-14)21(27)24-22-23-20-18(33-2)11-15(26(28)29)12-19(20)34-22/h3-12,25H,1-2H3,(H,23,24,27).

What are the key properties of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide has a molecular weight of 514.54 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121045166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).