3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide

C24H22N4O4S — CID 1104332

IUPAC3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccccc2)ccc1/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C24H22N4O4S/c1-17-21(24(29)28(26-17)19-11-7-4-8-12-19)16-25-22-14-13-20(15-23(22)32-2)33(30,31)27-18-9-5-3-6-10-18/h3-16,26-27H,1-2H3/b25-16+
InChIKeyQWVRSBSBDRKDAU-PCLIKHOPSA-N
MW462.53 g/mol
LogP4.03
Rot. Bonds7

About 3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide

3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide (PubChem CID 1104332) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide
PubChem CID1104332
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccccc2)ccc1/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C24H22N4O4S/c1-17-21(24(29)28(26-17)19-11-7-4-8-12-19)16-25-22-14-13-20(15-23(22)32-2)33(30,31)27-18-9-5-3-6-10-18/h3-16,26-27H,1-2H3/b25-16+
InChIKeyQWVRSBSBDRKDAU-PCLIKHOPSA-N
XLogP4.03
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 1002919
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3112351
4-[4-[(2-ethoxyphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethylbenzenesulfonamide
CID 135997654
4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 2879270
4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 3666850
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170525058
N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 4091942
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-phenylbenzoic acid
CID 170525097
N-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
CID 135601269
4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 135628535
N-(4-methoxyphenyl)-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 1008787
4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(2-methylphenyl)benzenesulfonamide
CID 5222359

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide?
The IUPAC name of 3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide (CID 1104332) is 3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide is COc1cc(S(=O)(=O)Nc2ccccc2)ccc1/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide?
The InChIKey is QWVRSBSBDRKDAU-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-17-21(24(29)28(26-17)19-11-7-4-8-12-19)16-25-22-14-13-20(15-23(22)32-2)33(30,31)27-18-9-5-3-6-10-18/h3-16,26-27H,1-2H3/b25-16+.
What are the key properties of 3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide?
3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide has a molecular weight of 462.53 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 1104332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).