N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide

C25H25N3O5S2 — CID 1127294

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25N3O5S2/c1-18-10-14-22(15-11-18)34(30,31)28(35(32,33)23-16-12-19(2)13-17-23)24-20(3)26(4)27(25(24)29)21-8-6-5-7-9-21/h5-17H,1-4H3
InChIKeyQMWLTKKRXTXYQN-UHFFFAOYSA-N
MW511.63 g/mol
LogP3.69
Rot. Bonds6

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (PubChem CID 1127294) has the molecular formula C25H25N3O5S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
PubChem CID1127294
Molecular FormulaC25H25N3O5S2
Molecular Weight511.63 g/mol
Exact Mass511.12
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25N3O5S2/c1-18-10-14-22(15-11-18)34(30,31)28(35(32,33)23-16-12-19(2)13-17-23)24-20(3)26(4)27(25(24)29)21-8-6-5-7-9-21/h5-17H,1-4H3
InChIKeyQMWLTKKRXTXYQN-UHFFFAOYSA-N
XLogP3.69
TPSA98.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-ethyl-4-methylbenzenesulfonamide
CID 23931661
2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]acetate
CID 6960528
N-(2,6-dichlorophenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 14611924
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 78785930
sodium;[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one
CID 23695962
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 2543092
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 2229709
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 51344162
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51344464
2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 31883809
2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 4658785

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (CID 1127294) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is QMWLTKKRXTXYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S2/c1-18-10-14-22(15-11-18)34(30,31)28(35(32,33)23-16-12-19(2)13-17-23)24-20(3)26(4)27(25(24)29)21-8-6-5-7-9-21/h5-17H,1-4H3.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 511.63 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 1127294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).