3-[2-(2-methylsulfonylethylamino)ethyl]quinazolin-4-one

C13H17N3O3S — CID 62562144

IUPAC3-[2-(2-methylsulfonylethylamino)ethyl]quinazolin-4-one
SMILESCS(=O)(=O)CCNCCn1cnc2ccccc2c1=O
InChIInChI=1S/C13H17N3O3S/c1-20(18,19)9-7-14-6-8-16-10-15-12-5-3-2-4-11(12)13(16)17/h2-5,10,14H,6-9H2,1H3
InChIKeyAVZRZVBFKGUDRH-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.03
Rot. Bonds6

About 3-[2-(2-methylsulfonylethylamino)ethyl]quinazolin-4-one

3-[2-(2-methylsulfonylethylamino)ethyl]quinazolin-4-one (PubChem CID 62562144) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[2-(2-methylsulfonylethylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(2-methylsulfonylethylamino)ethyl]quinazolin-4-one
PubChem CID62562144
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name3-[2-(2-methylsulfonylethylamino)ethyl]quinazolin-4-one
SMILESCS(=O)(=O)CCNCCn1cnc2ccccc2c1=O
InChIInChI=1S/C13H17N3O3S/c1-20(18,19)9-7-14-6-8-16-10-15-12-5-3-2-4-11(12)13(16)17/h2-5,10,14H,6-9H2,1H3
InChIKeyAVZRZVBFKGUDRH-UHFFFAOYSA-N
XLogP0.03
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(propylamino)ethyl]quinazolin-4-one
CID 54589512
3-[2-(butylamino)ethyl]quinazolin-4-one
CID 62562678
3-[2-(3,3-dimethylbutylamino)ethyl]quinazolin-4-one
CID 62562143
3-propylquinazolin-4-one
CID 529124
3-[3-[2-(4-hydroxyphenyl)ethylamino]propyl]quinazolin-4-one
CID 110185060
3-[2-(pentan-3-ylamino)ethyl]quinazolin-4-one
CID 3026522
3-[2-(4-methylanilino)ethyl]quinazolin-4-one
CID 5148313
3-(2-chloroethyl)quinazolin-4-one
CID 4518743
3-[3-(benzenesulfonyl)propyl]quinazolin-4-one
CID 47066485
3-[2-(nonan-5-ylamino)ethyl]quinazolin-4-one
CID 3026481
3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one
CID 63794031
3-[2-[1-(furan-2-yl)ethylamino]ethyl]quinazolin-4-one
CID 62563208

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylsulfonylethylamino)ethyl]quinazolin-4-one?
The IUPAC name of 3-[2-(2-methylsulfonylethylamino)ethyl]quinazolin-4-one (CID 62562144) is 3-[2-(2-methylsulfonylethylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-(2-methylsulfonylethylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-(2-methylsulfonylethylamino)ethyl]quinazolin-4-one is CS(=O)(=O)CCNCCn1cnc2ccccc2c1=O.
What is the InChIKey of 3-[2-(2-methylsulfonylethylamino)ethyl]quinazolin-4-one?
The InChIKey is AVZRZVBFKGUDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-20(18,19)9-7-14-6-8-16-10-15-12-5-3-2-4-11(12)13(16)17/h2-5,10,14H,6-9H2,1H3.
What are the key properties of 3-[2-(2-methylsulfonylethylamino)ethyl]quinazolin-4-one?
3-[2-(2-methylsulfonylethylamino)ethyl]quinazolin-4-one has a molecular weight of 295.36 g/mol, XLogP of 0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylsulfonylethylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 62562144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).