5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-chloro-N-[3-chloro-4-(1-chloronaphthalen-2-yl)oxyphenyl]benzamide

C29H17Cl3N4O4S2 — CID 3373249

About 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-chloro-N-[3-chloro-4-(1-chloronaphthalen-2-yl)oxyphenyl]benzamide

5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-chloro-N-[3-chloro-4-(1-chloronaphthalen-2-yl)oxyphenyl]benzamide (PubChem CID 3373249) has the molecular formula C29H17Cl3N4O4S2 and a molecular weight of 655.97 g/mol. Its IUPAC name is 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-chloro-N-[3-chloro-4-(1-chloronaphthalen-2-yl)oxyphenyl]benzamide.

Molecular Properties

• Compound Name: 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-chloro-N-[3-chloro-4-(1-chloronaphthalen-2-yl)oxyphenyl]benzamide
• PubChem CID: 3373249
• Molecular Formula: C29H17Cl3N4O4S2
• Molecular Weight: 655.97 g/mol
• Exact Mass: 653.98
• IUPAC Name: 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-chloro-N-[3-chloro-4-(1-chloronaphthalen-2-yl)oxyphenyl]benzamide
• SMILES: O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1cc(NS(=O)(=O)c2cccc3nsnc23)ccc1Cl
• InChI: InChI=1S/C29H17Cl3N4O4S2/c30-21-11-9-18(36-42(38,39)26-7-3-6-23-28(26)35-41-34-23)14-20(21)29(37)33-17-10-13-24(22(31)15-17)40-25-12-8-16-4-1-2-5-19(16)27(25)32/h1-15,36H,(H,33,37)
• InChIKey: HPAZLKRTUJDFNN-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.97
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-chloro-N-[3-chloro-4-(1-chloronaphthalen-2-yl)oxyphenyl]benzamide?

The IUPAC name of 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-chloro-N-[3-chloro-4-(1-chloronaphthalen-2-yl)oxyphenyl]benzamide (CID 3373249) is 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-chloro-N-[3-chloro-4-(1-chloronaphthalen-2-yl)oxyphenyl]benzamide.

What is the SMILES notation for 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-chloro-N-[3-chloro-4-(1-chloronaphthalen-2-yl)oxyphenyl]benzamide?

The canonical SMILES for 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-chloro-N-[3-chloro-4-(1-chloronaphthalen-2-yl)oxyphenyl]benzamide is O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1cc(NS(=O)(=O)c2cccc3nsnc23)ccc1Cl.

What is the InChIKey of 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-chloro-N-[3-chloro-4-(1-chloronaphthalen-2-yl)oxyphenyl]benzamide?

The InChIKey is HPAZLKRTUJDFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Cl3N4O4S2/c30-21-11-9-18(36-42(38,39)26-7-3-6-23-28(26)35-41-34-23)14-20(21)29(37)33-17-10-13-24(22(31)15-17)40-25-12-8-16-4-1-2-5-19(16)27(25)32/h1-15,36H,(H,33,37).

What are the key properties of 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-chloro-N-[3-chloro-4-(1-chloronaphthalen-2-yl)oxyphenyl]benzamide?

5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-chloro-N-[3-chloro-4-(1-chloronaphthalen-2-yl)oxyphenyl]benzamide has a molecular weight of 655.97 g/mol, XLogP of 8.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-chloro-N-[3-chloro-4-(1-chloronaphthalen-2-yl)oxyphenyl]benzamide is sourced from PubChem (CID 3373249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).