2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-N-propylquinazolin-4-amine

C20H21N3O2S — CID 121453136

IUPAC2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-N-propylquinazolin-4-amine
SMILESCCCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccccc12
InChIInChI=1S/C20H21N3O2S/c1-3-14-21-20-17-6-4-5-7-18(17)22-19(23-20)13-10-15-8-11-16(12-9-15)26(2,24)25/h4-13H,3,14H2,1-2H3,(H,21,22,23)/b13-10+
InChIKeyKSTZBUQVGRBPET-JLHYYAGUSA-N
MW367.47 g/mol
LogP4.03
Rot. Bonds6

About 2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-N-propylquinazolin-4-amine

2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-N-propylquinazolin-4-amine (PubChem CID 121453136) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-N-propylquinazolin-4-amine.

Molecular Properties

Compound Name2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-N-propylquinazolin-4-amine
PubChem CID121453136
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-N-propylquinazolin-4-amine
SMILESCCCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccccc12
InChIInChI=1S/C20H21N3O2S/c1-3-14-21-20-17-6-4-5-7-18(17)22-19(23-20)13-10-15-8-11-16(12-9-15)26(2,24)25/h4-13H,3,14H2,1-2H3,(H,21,22,23)/b13-10+
InChIKeyKSTZBUQVGRBPET-JLHYYAGUSA-N
XLogP4.03
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-N-propylquinazolin-4-amine?
The IUPAC name of 2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-N-propylquinazolin-4-amine (CID 121453136) is 2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-N-propylquinazolin-4-amine.
What is the SMILES notation for 2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-N-propylquinazolin-4-amine?
The canonical SMILES for 2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-N-propylquinazolin-4-amine is CCCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccccc12.
What is the InChIKey of 2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-N-propylquinazolin-4-amine?
The InChIKey is KSTZBUQVGRBPET-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-3-14-21-20-17-6-4-5-7-18(17)22-19(23-20)13-10-15-8-11-16(12-9-15)26(2,24)25/h4-13H,3,14H2,1-2H3,(H,21,22,23)/b13-10+.
What are the key properties of 2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-N-propylquinazolin-4-amine?
2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-N-propylquinazolin-4-amine has a molecular weight of 367.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-N-propylquinazolin-4-amine is sourced from PubChem (CID 121453136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).