N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-4-methylbenzenesulfonamide

C15H12FN3O3S2 — CID 127038350

IUPACN-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nn2c(=S)[nH]c3ccc(F)cc3c2=O)cc1
InChIInChI=1S/C15H12FN3O3S2/c1-9-2-5-11(6-3-9)24(21,22)18-19-14(20)12-8-10(16)4-7-13(12)17-15(19)23/h2-8,18H,1H3,(H,17,23)
InChIKeySDJVVVXHHQVQAS-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.44
Rot. Bonds3

About N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-4-methylbenzenesulfonamide

N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-4-methylbenzenesulfonamide (PubChem CID 127038350) has the molecular formula C15H12FN3O3S2 and a molecular weight of 365.41 g/mol. Its IUPAC name is N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-4-methylbenzenesulfonamide
PubChem CID127038350
Molecular FormulaC15H12FN3O3S2
Molecular Weight365.41 g/mol
Exact Mass365.03
IUPAC NameN-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nn2c(=S)[nH]c3ccc(F)cc3c2=O)cc1
InChIInChI=1S/C15H12FN3O3S2/c1-9-2-5-11(6-3-9)24(21,22)18-19-14(20)12-8-10(16)4-7-13(12)17-15(19)23/h2-8,18H,1H3,(H,17,23)
InChIKeySDJVVVXHHQVQAS-UHFFFAOYSA-N
XLogP2.44
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.44
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 N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-4-methylbenzenesulfonamide (CID 127038350) is N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nn2c(=S)[nH]c3ccc(F)cc3c2=O)cc1.
What is the InChIKey of N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-4-methylbenzenesulfonamide?
The InChIKey is SDJVVVXHHQVQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O3S2/c1-9-2-5-11(6-3-9)24(21,22)18-19-14(20)12-8-10(16)4-7-13(12)17-15(19)23/h2-8,18H,1H3,(H,17,23).
What are the key properties of N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-4-methylbenzenesulfonamide?
N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-4-methylbenzenesulfonamide has a molecular weight of 365.41 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 127038350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).