N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[1-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzenesulfonamide

C23H22FN5O4S — CID 135687954

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[1-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzenesulfonamide
SMILESC/C(=N\c1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C23H22FN5O4S/c1-13-14(2)27-33-22(13)28-34(31,32)20-11-7-18(8-12-20)25-15(3)21-16(4)26-29(23(21)30)19-9-5-17(24)6-10-19/h5-12,26,28H,1-4H3/b25-15+
InChIKeyUQQBSCRGDMAGFE-MFKUBSTISA-N
MW483.53 g/mol
LogP4.16
Rot. Bonds6

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[1-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[1-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzenesulfonamide (PubChem CID 135687954) has the molecular formula C23H22FN5O4S and a molecular weight of 483.53 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[1-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[1-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzenesulfonamide
PubChem CID135687954
Molecular FormulaC23H22FN5O4S
Molecular Weight483.53 g/mol
Exact Mass483.14
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[1-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzenesulfonamide
SMILESC/C(=N\c1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C23H22FN5O4S/c1-13-14(2)27-33-22(13)28-34(31,32)20-11-7-18(8-12-20)25-15(3)21-16(4)26-29(23(21)30)19-9-5-17(24)6-10-19/h5-12,26,28H,1-4H3/b25-15+
InChIKeyUQQBSCRGDMAGFE-MFKUBSTISA-N
XLogP4.16
TPSA122.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 135727710
4-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 135717863
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-hydroxybenzenesulfonamide
CID 10015852
5-methyl-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727606
2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-1H-pyrazol-3-one
CID 135687591
4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 5344
2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[3-(trifluoromethoxy)phenyl]carbonimidoyl]-1H-pyrazol-3-one
CID 135624613
4-(N-cyclohexyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135727477
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 18617399
4-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 135689474
4-(dimethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 14973488
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-propan-2-ylbenzenesulfonamide
CID 3765964

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[1-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[1-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzenesulfonamide (CID 135687954) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[1-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[1-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[1-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzenesulfonamide is C/C(=N\c1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[1-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzenesulfonamide?
The InChIKey is UQQBSCRGDMAGFE-MFKUBSTISA-N. The full InChI is InChI=1S/C23H22FN5O4S/c1-13-14(2)27-33-22(13)28-34(31,32)20-11-7-18(8-12-20)25-15(3)21-16(4)26-29(23(21)30)19-9-5-17(24)6-10-19/h5-12,26,28H,1-4H3/b25-15+.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[1-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[1-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzenesulfonamide has a molecular weight of 483.53 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[1-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzenesulfonamide is sourced from PubChem (CID 135687954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).