(2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide

C22H23N5O6S — CID 98517911

IUPAC(2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
SMILESCOc1ccccc1NC(=O)[C@@H](/N=N/c1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)C(C)=O
InChIInChI=1S/C22H23N5O6S/c1-13-14(2)26-33-22(13)27-34(30,31)17-11-9-16(10-12-17)24-25-20(15(3)28)21(29)23-18-7-5-6-8-19(18)32-4/h5-12,20,27H,1-4H3,(H,23,29)/b25-24+/t20-/m0/s1
InChIKeyAFCSRELSTOMAEH-VQERKYHCSA-N
MW485.52 g/mol
LogP3.78
Rot. Bonds9

About (2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide

(2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide (PubChem CID 98517911) has the molecular formula C22H23N5O6S and a molecular weight of 485.52 g/mol. Its IUPAC name is (2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name(2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
PubChem CID98517911
Molecular FormulaC22H23N5O6S
Molecular Weight485.52 g/mol
Exact Mass485.14
IUPAC Name(2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
SMILESCOc1ccccc1NC(=O)[C@@H](/N=N/c1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)C(C)=O
InChIInChI=1S/C22H23N5O6S/c1-13-14(2)26-33-22(13)27-34(30,31)17-11-9-16(10-12-17)24-25-20(15(3)28)21(29)23-18-7-5-6-8-19(18)32-4/h5-12,20,27H,1-4H3,(H,23,29)/b25-24+/t20-/m0/s1
InChIKeyAFCSRELSTOMAEH-VQERKYHCSA-N
XLogP3.78
TPSA152.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide?
The IUPAC name of (2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide (CID 98517911) is (2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide.
What is the SMILES notation for (2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide?
The canonical SMILES for (2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide is COc1ccccc1NC(=O)[C@@H](/N=N/c1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)C(C)=O.
What is the InChIKey of (2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide?
The InChIKey is AFCSRELSTOMAEH-VQERKYHCSA-N. The full InChI is InChI=1S/C22H23N5O6S/c1-13-14(2)26-33-22(13)27-34(30,31)17-11-9-16(10-12-17)24-25-20(15(3)28)21(29)23-18-7-5-6-8-19(18)32-4/h5-12,20,27H,1-4H3,(H,23,29)/b25-24+/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide?
(2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide has a molecular weight of 485.52 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide is sourced from PubChem (CID 98517911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).