(4-aminoquinazolin-2-yl)methyl (2S)-2-(4-fluorophenyl)sulfonylpropanoate

C18H16FN3O4S — CID 51962038

IUPAC(4-aminoquinazolin-2-yl)methyl (2S)-2-(4-fluorophenyl)sulfonylpropanoate
SMILESC[C@@H](C(=O)OCc1nc(N)c2ccccc2n1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H16FN3O4S/c1-11(27(24,25)13-8-6-12(19)7-9-13)18(23)26-10-16-21-15-5-3-2-4-14(15)17(20)22-16/h2-9,11H,10H2,1H3,(H2,20,21,22)/t11-/m0/s1
InChIKeyIJHAIGRMXNSPQK-NSHDSACASA-N
MW389.41 g/mol
LogP2.26
Rot. Bonds5

About (4-aminoquinazolin-2-yl)methyl (2S)-2-(4-fluorophenyl)sulfonylpropanoate

(4-aminoquinazolin-2-yl)methyl (2S)-2-(4-fluorophenyl)sulfonylpropanoate (PubChem CID 51962038) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is (4-aminoquinazolin-2-yl)methyl (2S)-2-(4-fluorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(4-aminoquinazolin-2-yl)methyl (2S)-2-(4-fluorophenyl)sulfonylpropanoate
PubChem CID51962038
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC Name(4-aminoquinazolin-2-yl)methyl (2S)-2-(4-fluorophenyl)sulfonylpropanoate
SMILESC[C@@H](C(=O)OCc1nc(N)c2ccccc2n1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H16FN3O4S/c1-11(27(24,25)13-8-6-12(19)7-9-13)18(23)26-10-16-21-15-5-3-2-4-14(15)17(20)22-16/h2-9,11H,10H2,1H3,(H2,20,21,22)/t11-/m0/s1
InChIKeyIJHAIGRMXNSPQK-NSHDSACASA-N
XLogP2.26
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-aminoquinazolin-2-yl)methyl (2S)-2-(4-fluorophenyl)sulfonylpropanoate?
The IUPAC name of (4-aminoquinazolin-2-yl)methyl (2S)-2-(4-fluorophenyl)sulfonylpropanoate (CID 51962038) is (4-aminoquinazolin-2-yl)methyl (2S)-2-(4-fluorophenyl)sulfonylpropanoate.
What is the SMILES notation for (4-aminoquinazolin-2-yl)methyl (2S)-2-(4-fluorophenyl)sulfonylpropanoate?
The canonical SMILES for (4-aminoquinazolin-2-yl)methyl (2S)-2-(4-fluorophenyl)sulfonylpropanoate is C[C@@H](C(=O)OCc1nc(N)c2ccccc2n1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (4-aminoquinazolin-2-yl)methyl (2S)-2-(4-fluorophenyl)sulfonylpropanoate?
The InChIKey is IJHAIGRMXNSPQK-NSHDSACASA-N. The full InChI is InChI=1S/C18H16FN3O4S/c1-11(27(24,25)13-8-6-12(19)7-9-13)18(23)26-10-16-21-15-5-3-2-4-14(15)17(20)22-16/h2-9,11H,10H2,1H3,(H2,20,21,22)/t11-/m0/s1.
What are the key properties of (4-aminoquinazolin-2-yl)methyl (2S)-2-(4-fluorophenyl)sulfonylpropanoate?
(4-aminoquinazolin-2-yl)methyl (2S)-2-(4-fluorophenyl)sulfonylpropanoate has a molecular weight of 389.41 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminoquinazolin-2-yl)methyl (2S)-2-(4-fluorophenyl)sulfonylpropanoate is sourced from PubChem (CID 51962038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).