4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide

C28H24N6O3S — CID 136689124

IUPAC4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(/N=N/[C@H]3C(=O)N(c4ccccc4)N/C3=N\c3ccccc3)cc2)cc1
InChIInChI=1S/C28H24N6O3S/c1-20-12-18-25(19-13-20)38(36,37)33-23-16-14-22(15-17-23)30-31-26-27(29-21-8-4-2-5-9-21)32-34(28(26)35)24-10-6-3-7-11-24/h2-19,26,33H,1H3,(H,29,32)/b31-30+/t26-/m1/s1
InChIKeyHLYZXQCGMHGDTA-YQIGTUNFSA-N
MW524.61 g/mol
LogP5.53
Rot. Bonds7

About 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide

4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide (PubChem CID 136689124) has the molecular formula C28H24N6O3S and a molecular weight of 524.61 g/mol. Its IUPAC name is 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide
PubChem CID136689124
Molecular FormulaC28H24N6O3S
Molecular Weight524.61 g/mol
Exact Mass524.16
IUPAC Name4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(/N=N/[C@H]3C(=O)N(c4ccccc4)N/C3=N\c3ccccc3)cc2)cc1
InChIInChI=1S/C28H24N6O3S/c1-20-12-18-25(19-13-20)38(36,37)33-23-16-14-22(15-17-23)30-31-26-27(29-21-8-4-2-5-9-21)32-34(28(26)35)24-10-6-3-7-11-24/h2-19,26,33H,1H3,(H,29,32)/b31-30+/t26-/m1/s1
InChIKeyHLYZXQCGMHGDTA-YQIGTUNFSA-N
XLogP5.53
TPSA115.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(4-phenyldiazenylphenyl)benzenesulfonamide
CID 4289928
(4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98285017
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
ethyl (4S)-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
CID 98097952
4-butan-2-yl-N-(4-phenyldiazenylphenyl)benzenesulfonamide
CID 22774845
4-azido-N-(4-methylphenyl)benzenesulfonamide
CID 150364782
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-methylbenzenesulfonamide
CID 1318754
(4S)-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-4-[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]-2-phenylpyrazol-3-one
CID 136745510
barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate
CID 21124835
4-methyl-N-[4-[(4-methylphenyl)methylamino]phenyl]benzenesulfonamide
CID 112982191
4-(benzenesulfonamido)-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 3385972
N-[4-[[(4R)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]phenyl]acetamide
CID 98215311

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide (CID 136689124) is 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(/N=N/[C@H]3C(=O)N(c4ccccc4)N/C3=N\c3ccccc3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide?
The InChIKey is HLYZXQCGMHGDTA-YQIGTUNFSA-N. The full InChI is InChI=1S/C28H24N6O3S/c1-20-12-18-25(19-13-20)38(36,37)33-23-16-14-22(15-17-23)30-31-26-27(29-21-8-4-2-5-9-21)32-34(28(26)35)24-10-6-3-7-11-24/h2-19,26,33H,1H3,(H,29,32)/b31-30+/t26-/m1/s1.
What are the key properties of 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide?
4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide has a molecular weight of 524.61 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 136689124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).