N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

C17H15BrN4O2 — CID 27783537

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN4O2/c1-11(12-6-8-13(18)9-7-12)19-16(23)10-22-17(24)14-4-2-3-5-15(14)20-21-22/h2-9,11H,10H2,1H3,(H,19,23)/t11-/m0/s1
InChIKeyYNTGGPUBNFJFLL-NSHDSACASA-N
MW387.24 g/mol
LogP2.43
Rot. Bonds4

About N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (PubChem CID 27783537) has the molecular formula C17H15BrN4O2 and a molecular weight of 387.24 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
PubChem CID27783537
Molecular FormulaC17H15BrN4O2
Molecular Weight387.24 g/mol
Exact Mass386.04
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN4O2/c1-11(12-6-8-13(18)9-7-12)19-16(23)10-22-17(24)14-4-2-3-5-15(14)20-21-22/h2-9,11H,10H2,1H3,(H,19,23)/t11-/m0/s1
InChIKeyYNTGGPUBNFJFLL-NSHDSACASA-N
XLogP2.43
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (CID 27783537) is N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The InChIKey is YNTGGPUBNFJFLL-NSHDSACASA-N. The full InChI is InChI=1S/C17H15BrN4O2/c1-11(12-6-8-13(18)9-7-12)19-16(23)10-22-17(24)14-4-2-3-5-15(14)20-21-22/h2-9,11H,10H2,1H3,(H,19,23)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide has a molecular weight of 387.24 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is sourced from PubChem (CID 27783537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).