4-[[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

C19H16Cl2N4O3S2 — CID 2299019

About 4-[[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-[[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 2299019) has the molecular formula C19H16Cl2N4O3S2 and a molecular weight of 483.40 g/mol. Its IUPAC name is 4-[[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
• PubChem CID: 2299019
• Molecular Formula: C19H16Cl2N4O3S2
• Molecular Weight: 483.40 g/mol
• Exact Mass: 482.00
• IUPAC Name: 4-[[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(Cl)c(Cl)c3)cc2)s1
• InChI: InChI=1S/C19H16Cl2N4O3S2/c1-2-18-23-24-19(29-18)25-30(27,28)14-6-4-13(5-7-14)22-10-9-17(26)12-3-8-15(20)16(21)11-12/h3-11,22H,2H2,1H3,(H,24,25)/b10-9+
• InChIKey: DHLAJDODXDKKQV-MDZDMXLPSA-N
• XLogP: 5.02
• TPSA: 101.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.40
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 2299019) is 4-[[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is CCc1nnc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(Cl)c(Cl)c3)cc2)s1.

What is the InChIKey of 4-[[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The InChIKey is DHLAJDODXDKKQV-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H16Cl2N4O3S2/c1-2-18-23-24-19(29-18)25-30(27,28)14-6-4-13(5-7-14)22-10-9-17(26)12-3-8-15(20)16(21)11-12/h3-11,22H,2H2,1H3,(H,24,25)/b10-9+.

What are the key properties of 4-[[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?

4-[[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 483.40 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 2299019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).