3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide

C14H11N3O3S2 — CID 40662472

IUPAC3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-n2c(=S)[nH]c3ccccc3c2=O)c1
InChIInChI=1S/C14H11N3O3S2/c15-22(19,20)10-5-3-4-9(8-10)17-13(18)11-6-1-2-7-12(11)16-14(17)21/h1-8H,(H,16,21)(H2,15,19,20)
InChIKeyPXBJMZQLELJETO-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.70
Rot. Bonds2

About 3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide

3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide (PubChem CID 40662472) has the molecular formula C14H11N3O3S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
PubChem CID40662472
Molecular FormulaC14H11N3O3S2
Molecular Weight333.39 g/mol
Exact Mass333.02
IUPAC Name3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-n2c(=S)[nH]c3ccccc3c2=O)c1
InChIInChI=1S/C14H11N3O3S2/c15-22(19,20)10-5-3-4-9(8-10)17-13(18)11-6-1-2-7-12(11)16-14(17)21/h1-8H,(H,16,21)(H2,15,19,20)
InChIKeyPXBJMZQLELJETO-UHFFFAOYSA-N
XLogP1.70
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The IUPAC name of 3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide (CID 40662472) is 3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide is NS(=O)(=O)c1cccc(-n2c(=S)[nH]c3ccccc3c2=O)c1.
What is the InChIKey of 3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The InChIKey is PXBJMZQLELJETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S2/c15-22(19,20)10-5-3-4-9(8-10)17-13(18)11-6-1-2-7-12(11)16-14(17)21/h1-8H,(H,16,21)(H2,15,19,20).
What are the key properties of 3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide has a molecular weight of 333.39 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide is sourced from PubChem (CID 40662472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).