1-[2-(2,4-dichlorophenoxy)acetyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide

C20H18Cl2N4O4S2 — CID 43853257

About 1-[2-(2,4-dichlorophenoxy)acetyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide

1-[2-(2,4-dichlorophenoxy)acetyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide (PubChem CID 43853257) has the molecular formula C20H18Cl2N4O4S2 and a molecular weight of 513.43 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenoxy)acetyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[2-(2,4-dichlorophenoxy)acetyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide
• PubChem CID: 43853257
• Molecular Formula: C20H18Cl2N4O4S2
• Molecular Weight: 513.43 g/mol
• Exact Mass: 512.01
• IUPAC Name: 1-[2-(2,4-dichlorophenoxy)acetyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide
• SMILES: Cc1nnc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)COc2ccc(Cl)cc2Cl)s1
• InChI: InChI=1S/C20H18Cl2N4O4S2/c1-12-23-24-20(31-12)25-32(28,29)15-5-6-17-13(9-15)3-2-8-26(17)19(27)11-30-18-7-4-14(21)10-16(18)22/h4-7,9-10H,2-3,8,11H2,1H3,(H,24,25)
• InChIKey: LBEVCJOIKFSCLJ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenoxy)acetyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide?

The IUPAC name of 1-[2-(2,4-dichlorophenoxy)acetyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide (CID 43853257) is 1-[2-(2,4-dichlorophenoxy)acetyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide.

What is the SMILES notation for 1-[2-(2,4-dichlorophenoxy)acetyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide?

The canonical SMILES for 1-[2-(2,4-dichlorophenoxy)acetyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide is Cc1nnc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)COc2ccc(Cl)cc2Cl)s1.

What is the InChIKey of 1-[2-(2,4-dichlorophenoxy)acetyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide?

The InChIKey is LBEVCJOIKFSCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4S2/c1-12-23-24-20(31-12)25-32(28,29)15-5-6-17-13(9-15)3-2-8-26(17)19(27)11-30-18-7-4-14(21)10-16(18)22/h4-7,9-10H,2-3,8,11H2,1H3,(H,24,25).

What are the key properties of 1-[2-(2,4-dichlorophenoxy)acetyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide?

1-[2-(2,4-dichlorophenoxy)acetyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide has a molecular weight of 513.43 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,4-dichlorophenoxy)acetyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide is sourced from PubChem (CID 43853257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).