4-[[2-[1-(4-chlorophenyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

C22H19ClN6O4S — CID 137117464

IUPAC4-[[2-[1-(4-chlorophenyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESC=C(c1ccc(Cl)cc1)n1[nH]c(C)c(/N=N/c2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1=O
InChIInChI=1S/C22H19ClN6O4S/c1-13-12-20(27-33-13)28-34(31,32)19-10-8-18(9-11-19)24-25-21-14(2)26-29(22(21)30)15(3)16-4-6-17(23)7-5-16/h4-12,26H,3H2,1-2H3,(H,27,28)/b25-24+
InChIKeyMVVSWBMAFXYRGG-OCOZRVBESA-N
MW498.95 g/mol
LogP5.17
Rot. Bonds7

About 4-[[2-[1-(4-chlorophenyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

4-[[2-[1-(4-chlorophenyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 137117464) has the molecular formula C22H19ClN6O4S and a molecular weight of 498.95 g/mol. Its IUPAC name is 4-[[2-[1-(4-chlorophenyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-[1-(4-chlorophenyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID137117464
Molecular FormulaC22H19ClN6O4S
Molecular Weight498.95 g/mol
Exact Mass498.09
IUPAC Name4-[[2-[1-(4-chlorophenyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESC=C(c1ccc(Cl)cc1)n1[nH]c(C)c(/N=N/c2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1=O
InChIInChI=1S/C22H19ClN6O4S/c1-13-12-20(27-33-13)28-34(31,32)19-10-8-18(9-11-19)24-25-21-14(2)26-29(22(21)30)15(3)16-4-6-17(23)7-5-16/h4-12,26H,3H2,1-2H3,(H,27,28)/b25-24+
InChIKeyMVVSWBMAFXYRGG-OCOZRVBESA-N
XLogP5.17
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.95
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]diazenyl]-3-oxo-1H-pyrazole-2-carboximidamide
CID 135502097
4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyridin-2-ylbenzenesulfonamide
CID 137042855
5-methyl-4-[[4-(1,2-oxazol-3-ylsulfamoyl)phenyl]diazenyl]-3-oxo-1H-pyrazole-2-carboxamide
CID 135415653
1-N,4-N-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzene-1,4-dicarboxamide
CID 5175832
N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-4-[[4-(pyrimidin-4-ylsulfamoyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide
CID 135958503
4-(chloroamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 162345507
4-(methanesulfonamido)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 2446459
4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]-N-phenylbenzamide
CID 109061637
N-cyclopropyl-4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzamide
CID 109058391
CID 57350054
CID 57350054
4-bromo-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 670321
N-(2,6-difluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzamide
CID 109061835

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(4-chlorophenyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 4-[[2-[1-(4-chlorophenyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 137117464) is 4-[[2-[1-(4-chlorophenyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-[1-(4-chlorophenyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 4-[[2-[1-(4-chlorophenyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is C=C(c1ccc(Cl)cc1)n1[nH]c(C)c(/N=N/c2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1=O.
What is the InChIKey of 4-[[2-[1-(4-chlorophenyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is MVVSWBMAFXYRGG-OCOZRVBESA-N. The full InChI is InChI=1S/C22H19ClN6O4S/c1-13-12-20(27-33-13)28-34(31,32)19-10-8-18(9-11-19)24-25-21-14(2)26-29(22(21)30)15(3)16-4-6-17(23)7-5-16/h4-12,26H,3H2,1-2H3,(H,27,28)/b25-24+.
What are the key properties of 4-[[2-[1-(4-chlorophenyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
4-[[2-[1-(4-chlorophenyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 498.95 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(4-chlorophenyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 137117464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).