(2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C18H17ClN4O2S — CID 56761930

IUPAC(2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESC[C@@H](C(=O)NCCSc1ccc(Cl)cc1)n1nnc2ccccc2c1=O
InChIInChI=1S/C18H17ClN4O2S/c1-12(23-18(25)15-4-2-3-5-16(15)21-22-23)17(24)20-10-11-26-14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3,(H,20,24)/t12-/m0/s1
InChIKeyWEFHGBABNAGWDG-LBPRGKRZSA-N
MW388.88 g/mol
LogP2.91
Rot. Bonds6

About (2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

(2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 56761930) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is (2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID56761930
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name(2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESC[C@@H](C(=O)NCCSc1ccc(Cl)cc1)n1nnc2ccccc2c1=O
InChIInChI=1S/C18H17ClN4O2S/c1-12(23-18(25)15-4-2-3-5-16(15)21-22-23)17(24)20-10-11-26-14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3,(H,20,24)/t12-/m0/s1
InChIKeyWEFHGBABNAGWDG-LBPRGKRZSA-N
XLogP2.91
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 52.91
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

N-[2-(4-chlorophenyl)sulfanylethyl]-2-pyrazol-1-ylpropanamide
CID 134048678
N-(3,4-dichlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4899863
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
CID 170011258
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide
CID 39444643
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821312
2-amino-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 119272218
2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid
CID 71950958
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 95395482
methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
CID 71707428
(2S)-2-(4-chlorophenyl)sulfanyl-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 2279323
(2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 7553409

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of (2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 56761930) is (2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for (2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for (2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is C[C@@H](C(=O)NCCSc1ccc(Cl)cc1)n1nnc2ccccc2c1=O.
What is the InChIKey of (2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is WEFHGBABNAGWDG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-12(23-18(25)15-4-2-3-5-16(15)21-22-23)17(24)20-10-11-26-14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3,(H,20,24)/t12-/m0/s1.
What are the key properties of (2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
(2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 388.88 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 56761930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).