1-ethyl-N-phenyl-4-sulfanylidenequinoline-3-sulfonamide

C17H16N2O2S2 — CID 11067923

IUPAC1-ethyl-N-phenyl-4-sulfanylidenequinoline-3-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2ccccc2)c(=S)c2ccccc21
InChIInChI=1S/C17H16N2O2S2/c1-2-19-12-16(17(22)14-10-6-7-11-15(14)19)23(20,21)18-13-8-4-3-5-9-13/h3-12,18H,2H2,1H3
InChIKeyALEHDMJHACHKAT-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.19
Rot. Bonds4

About 1-ethyl-N-phenyl-4-sulfanylidenequinoline-3-sulfonamide

1-ethyl-N-phenyl-4-sulfanylidenequinoline-3-sulfonamide (PubChem CID 11067923) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-ethyl-N-phenyl-4-sulfanylidenequinoline-3-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N-phenyl-4-sulfanylidenequinoline-3-sulfonamide
PubChem CID11067923
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC Name1-ethyl-N-phenyl-4-sulfanylidenequinoline-3-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2ccccc2)c(=S)c2ccccc21
InChIInChI=1S/C17H16N2O2S2/c1-2-19-12-16(17(22)14-10-6-7-11-15(14)19)23(20,21)18-13-8-4-3-5-9-13/h3-12,18H,2H2,1H3
InChIKeyALEHDMJHACHKAT-UHFFFAOYSA-N
XLogP4.19
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-phenyl-4-sulfanylidenequinoline-3-sulfonamide?
The IUPAC name of 1-ethyl-N-phenyl-4-sulfanylidenequinoline-3-sulfonamide (CID 11067923) is 1-ethyl-N-phenyl-4-sulfanylidenequinoline-3-sulfonamide.
What is the SMILES notation for 1-ethyl-N-phenyl-4-sulfanylidenequinoline-3-sulfonamide?
The canonical SMILES for 1-ethyl-N-phenyl-4-sulfanylidenequinoline-3-sulfonamide is CCn1cc(S(=O)(=O)Nc2ccccc2)c(=S)c2ccccc21.
What is the InChIKey of 1-ethyl-N-phenyl-4-sulfanylidenequinoline-3-sulfonamide?
The InChIKey is ALEHDMJHACHKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-2-19-12-16(17(22)14-10-6-7-11-15(14)19)23(20,21)18-13-8-4-3-5-9-13/h3-12,18H,2H2,1H3.
What are the key properties of 1-ethyl-N-phenyl-4-sulfanylidenequinoline-3-sulfonamide?
1-ethyl-N-phenyl-4-sulfanylidenequinoline-3-sulfonamide has a molecular weight of 344.46 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-phenyl-4-sulfanylidenequinoline-3-sulfonamide is sourced from PubChem (CID 11067923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).