(2S)-N-(3-chlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

C17H15ClN4O2 — CID 7596226

IUPAC(2S)-N-(3-chlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
SMILESCC[C@@H](C(=O)Nc1cccc(Cl)c1)n1nnc2ccccc2c1=O
InChIInChI=1S/C17H15ClN4O2/c1-2-15(16(23)19-12-7-5-6-11(18)10-12)22-17(24)13-8-3-4-9-14(13)20-21-22/h3-10,15H,2H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyNPRVJDHUEYHJGX-HNNXBMFYSA-N
MW342.79 g/mol
LogP3.03
Rot. Bonds4

About (2S)-N-(3-chlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

(2S)-N-(3-chlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide (PubChem CID 7596226) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is (2S)-N-(3-chlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-(3-chlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
PubChem CID7596226
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name(2S)-N-(3-chlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
SMILESCC[C@@H](C(=O)Nc1cccc(Cl)c1)n1nnc2ccccc2c1=O
InChIInChI=1S/C17H15ClN4O2/c1-2-15(16(23)19-12-7-5-6-11(18)10-12)22-17(24)13-8-3-4-9-14(13)20-21-22/h3-10,15H,2H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyNPRVJDHUEYHJGX-HNNXBMFYSA-N
XLogP3.03
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 7618525
N-(2,4-difluorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4907359
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 4906707
N-(3,4-dichlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4899863
N-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514128
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4905448
(2R)-N-(3,4-dichlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7596180
1-[1-(3-chloroanilino)-1-oxobutan-2-yl]-N-(3-chlorophenyl)pyrazole-3-carboxamide
CID 44823973
(2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7633398
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
(2S)-2-(benzotriazol-1-yloxy)-N-(3-chlorophenyl)propanamide
CID 7668539
N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 5064719

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The IUPAC name of (2S)-N-(3-chlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide (CID 7596226) is (2S)-N-(3-chlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide.
What is the SMILES notation for (2S)-N-(3-chlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The canonical SMILES for (2S)-N-(3-chlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide is CC[C@@H](C(=O)Nc1cccc(Cl)c1)n1nnc2ccccc2c1=O.
What is the InChIKey of (2S)-N-(3-chlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The InChIKey is NPRVJDHUEYHJGX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c1-2-15(16(23)19-12-7-5-6-11(18)10-12)22-17(24)13-8-3-4-9-14(13)20-21-22/h3-10,15H,2H2,1H3,(H,19,23)/t15-/m0/s1.
What are the key properties of (2S)-N-(3-chlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
(2S)-N-(3-chlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide has a molecular weight of 342.79 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide is sourced from PubChem (CID 7596226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).