N-[2-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide

C25H26N4O3S — CID 653303

IUPACN-[2-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2CNc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C25H26N4O3S/c1-18-13-15-22(16-14-18)33(31,32)27-23-12-8-7-9-20(23)17-26-24-19(2)28(3)29(25(24)30)21-10-5-4-6-11-21/h4-16,26-27H,17H2,1-3H3
InChIKeyNPJUFYGJHKURJS-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.21
Rot. Bonds7

About N-[2-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide

N-[2-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 653303) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[2-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID653303
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC NameN-[2-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2CNc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C25H26N4O3S/c1-18-13-15-22(16-14-18)33(31,32)27-23-12-8-7-9-20(23)17-26-24-19(2)28(3)29(25(24)30)21-10-5-4-6-11-21/h4-16,26-27H,17H2,1-3H3
InChIKeyNPJUFYGJHKURJS-UHFFFAOYSA-N
XLogP4.21
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide (CID 653303) is N-[2-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of N-[2-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is NPJUFYGJHKURJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-18-13-15-22(16-14-18)33(31,32)27-23-12-8-7-9-20(23)17-26-24-19(2)28(3)29(25(24)30)21-10-5-4-6-11-21/h4-16,26-27H,17H2,1-3H3.
What are the key properties of N-[2-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide?
N-[2-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 462.58 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 653303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).