3-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide

C14H10IN3O3S2 — CID 132938107

IUPAC3-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-n2c(=S)[nH]c3ccc(I)cc3c2=O)c1
InChIInChI=1S/C14H10IN3O3S2/c15-8-4-5-12-11(6-8)13(19)18(14(22)17-12)9-2-1-3-10(7-9)23(16,20)21/h1-7H,(H,17,22)(H2,16,20,21)
InChIKeyBVAXQQMPWOBENE-UHFFFAOYSA-N
MW459.29 g/mol
LogP2.30
Rot. Bonds2

About 3-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide

3-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide (PubChem CID 132938107) has the molecular formula C14H10IN3O3S2 and a molecular weight of 459.29 g/mol. Its IUPAC name is 3-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
PubChem CID132938107
Molecular FormulaC14H10IN3O3S2
Molecular Weight459.29 g/mol
Exact Mass458.92
IUPAC Name3-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-n2c(=S)[nH]c3ccc(I)cc3c2=O)c1
InChIInChI=1S/C14H10IN3O3S2/c15-8-4-5-12-11(6-8)13(19)18(14(22)17-12)9-2-1-3-10(7-9)23(16,20)21/h1-7H,(H,17,22)(H2,16,20,21)
InChIKeyBVAXQQMPWOBENE-UHFFFAOYSA-N
XLogP2.30
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The IUPAC name of 3-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide (CID 132938107) is 3-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide is NS(=O)(=O)c1cccc(-n2c(=S)[nH]c3ccc(I)cc3c2=O)c1.
What is the InChIKey of 3-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The InChIKey is BVAXQQMPWOBENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10IN3O3S2/c15-8-4-5-12-11(6-8)13(19)18(14(22)17-12)9-2-1-3-10(7-9)23(16,20)21/h1-7H,(H,17,22)(H2,16,20,21).
What are the key properties of 3-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
3-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide has a molecular weight of 459.29 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide is sourced from PubChem (CID 132938107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).