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

C25H20Cl2N4O4S2 — CID 15951922

IUPAC3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3nc(-c4ccccc4)ns3)cc2CC1CCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H20Cl2N4O4S2/c26-18-6-9-22(20(27)14-18)35-11-10-16-12-17-13-19(7-8-21(17)28-24(16)32)37(33,34)31-25-29-23(30-36-25)15-4-2-1-3-5-15/h1-9,13-14,16H,10-12H2,(H,28,32)(H,29,30,31)
InChIKeyXEFXLWNNNVSMRW-UHFFFAOYSA-N
MW575.50 g/mol
LogP5.89
Rot. Bonds8

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

3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-quinoline-6-sulfonamide (PubChem CID 15951922) has the molecular formula C25H20Cl2N4O4S2 and a molecular weight of 575.50 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-quinoline-6-sulfonamide
PubChem CID15951922
Molecular FormulaC25H20Cl2N4O4S2
Molecular Weight575.50 g/mol
Exact Mass574.03
IUPAC Name3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3nc(-c4ccccc4)ns3)cc2CC1CCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H20Cl2N4O4S2/c26-18-6-9-22(20(27)14-18)35-11-10-16-12-17-13-19(7-8-21(17)28-24(16)32)37(33,34)31-25-29-23(30-36-25)15-4-2-1-3-5-15/h1-9,13-14,16H,10-12H2,(H,28,32)(H,29,30,31)
InChIKeyXEFXLWNNNVSMRW-UHFFFAOYSA-N
XLogP5.89
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.50
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-quinoline-6-sulfonamide?
The IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-quinoline-6-sulfonamide (CID 15951922) is 3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-quinoline-6-sulfonamide.
What is the SMILES notation for 3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-quinoline-6-sulfonamide?
The canonical SMILES for 3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-quinoline-6-sulfonamide is O=C1Nc2ccc(S(=O)(=O)Nc3nc(-c4ccccc4)ns3)cc2CC1CCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-quinoline-6-sulfonamide?
The InChIKey is XEFXLWNNNVSMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O4S2/c26-18-6-9-22(20(27)14-18)35-11-10-16-12-17-13-19(7-8-21(17)28-24(16)32)37(33,34)31-25-29-23(30-36-25)15-4-2-1-3-5-15/h1-9,13-14,16H,10-12H2,(H,28,32)(H,29,30,31).
What are the key properties of 3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-quinoline-6-sulfonamide?
3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-quinoline-6-sulfonamide has a molecular weight of 575.50 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 15951922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).