4-[2-[4-oxo-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-3-yl]ethyl]benzenesulfonamide

C25H23N3O4S2 — CID 42987845

IUPAC4-[2-[4-oxo-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-3-yl]ethyl]benzenesulfonamide
SMILESCC(Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccccc1
InChIInChI=1S/C25H23N3O4S2/c1-17(23(29)19-7-3-2-4-8-19)33-25-27-22-10-6-5-9-21(22)24(30)28(25)16-15-18-11-13-20(14-12-18)34(26,31)32/h2-14,17H,15-16H2,1H3,(H2,26,31,32)
InChIKeyMDFPLFIABTYNSX-UHFFFAOYSA-N
MW493.61 g/mol
LogP3.65
Rot. Bonds8

About 4-[2-[4-oxo-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-3-yl]ethyl]benzenesulfonamide

4-[2-[4-oxo-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-3-yl]ethyl]benzenesulfonamide (PubChem CID 42987845) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 4-[2-[4-oxo-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-oxo-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-3-yl]ethyl]benzenesulfonamide
PubChem CID42987845
Molecular FormulaC25H23N3O4S2
Molecular Weight493.61 g/mol
Exact Mass493.11
IUPAC Name4-[2-[4-oxo-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-3-yl]ethyl]benzenesulfonamide
SMILESCC(Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccccc1
InChIInChI=1S/C25H23N3O4S2/c1-17(23(29)19-7-3-2-4-8-19)33-25-27-22-10-6-5-9-21(22)24(30)28(25)16-15-18-11-13-20(14-12-18)34(26,31)32/h2-14,17H,15-16H2,1H3,(H2,26,31,32)
InChIKeyMDFPLFIABTYNSX-UHFFFAOYSA-N
XLogP3.65
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-oxo-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-oxo-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-3-yl]ethyl]benzenesulfonamide (CID 42987845) is 4-[2-[4-oxo-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-oxo-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-oxo-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-3-yl]ethyl]benzenesulfonamide is CC(Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccccc1.
What is the InChIKey of 4-[2-[4-oxo-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-3-yl]ethyl]benzenesulfonamide?
The InChIKey is MDFPLFIABTYNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S2/c1-17(23(29)19-7-3-2-4-8-19)33-25-27-22-10-6-5-9-21(22)24(30)28(25)16-15-18-11-13-20(14-12-18)34(26,31)32/h2-14,17H,15-16H2,1H3,(H2,26,31,32).
What are the key properties of 4-[2-[4-oxo-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-3-yl]ethyl]benzenesulfonamide?
4-[2-[4-oxo-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-3-yl]ethyl]benzenesulfonamide has a molecular weight of 493.61 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-oxo-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 42987845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).