4-(8-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide

C14H10BrN3O3S2 — CID 127040555

IUPAC4-(8-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2c(=S)[nH]c3c(Br)cccc3c2=O)cc1
InChIInChI=1S/C14H10BrN3O3S2/c15-11-3-1-2-10-12(11)17-14(22)18(13(10)19)8-4-6-9(7-5-8)23(16,20)21/h1-7H,(H,17,22)(H2,16,20,21)
InChIKeyJRTQRCLIQIVFHR-UHFFFAOYSA-N
MW412.29 g/mol
LogP2.46
Rot. Bonds2

About 4-(8-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide

4-(8-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide (PubChem CID 127040555) has the molecular formula C14H10BrN3O3S2 and a molecular weight of 412.29 g/mol. Its IUPAC name is 4-(8-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(8-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
PubChem CID127040555
Molecular FormulaC14H10BrN3O3S2
Molecular Weight412.29 g/mol
Exact Mass410.93
IUPAC Name4-(8-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2c(=S)[nH]c3c(Br)cccc3c2=O)cc1
InChIInChI=1S/C14H10BrN3O3S2/c15-11-3-1-2-10-12(11)17-14(22)18(13(10)19)8-4-6-9(7-5-8)23(16,20)21/h1-7H,(H,17,22)(H2,16,20,21)
InChIKeyJRTQRCLIQIVFHR-UHFFFAOYSA-N
XLogP2.46
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 52.46
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 4-(8-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The IUPAC name of 4-(8-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide (CID 127040555) is 4-(8-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(8-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(8-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide is NS(=O)(=O)c1ccc(-n2c(=S)[nH]c3c(Br)cccc3c2=O)cc1.
What is the InChIKey of 4-(8-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The InChIKey is JRTQRCLIQIVFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O3S2/c15-11-3-1-2-10-12(11)17-14(22)18(13(10)19)8-4-6-9(7-5-8)23(16,20)21/h1-7H,(H,17,22)(H2,16,20,21).
What are the key properties of 4-(8-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
4-(8-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide has a molecular weight of 412.29 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide is sourced from PubChem (CID 127040555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).