2,4-dichloro-N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C19H18Cl2N4O5S2 — CID 100713351

About 2,4-dichloro-N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

2,4-dichloro-N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100713351) has the molecular formula C19H18Cl2N4O5S2 and a molecular weight of 517.42 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 100713351
• Molecular Formula: C19H18Cl2N4O5S2
• Molecular Weight: 517.42 g/mol
• Exact Mass: 516.01
• IUPAC Name: 2,4-dichloro-N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COc1ccc(OC[C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1
• InChI: InChI=1S/C19H18Cl2N4O5S2/c1-11(10-30-14-6-4-13(29-2)5-7-14)25-32(27,28)19-24-23-18(31-19)22-17(26)15-8-3-12(20)9-16(15)21/h3-9,11,25H,10H2,1-2H3,(H,22,23,26)/t11-/m1/s1
• InChIKey: WDOWYBKOHVTYPE-LLVKDONJSA-N
• XLogP: 3.85
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100713351) is 2,4-dichloro-N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(OC[C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1.

What is the InChIKey of 2,4-dichloro-N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is WDOWYBKOHVTYPE-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18Cl2N4O5S2/c1-11(10-30-14-6-4-13(29-2)5-7-14)25-32(27,28)19-24-23-18(31-19)22-17(26)15-8-3-12(20)9-16(15)21/h3-9,11,25H,10H2,1-2H3,(H,22,23,26)/t11-/m1/s1.

What are the key properties of 2,4-dichloro-N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

2,4-dichloro-N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 517.42 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100713351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).