4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-3-methylsulfonylbenzenesulfonamide

C19H22N4O4S2 — CID 56578933

IUPAC4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-3-methylsulfonylbenzenesulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNc1ccc(S(N)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C19H22N4O4S2/c1-13-17(14(2)23(22-13)15-7-5-4-6-8-15)12-21-18-10-9-16(29(20,26)27)11-19(18)28(3,24)25/h4-11,21H,12H2,1-3H3,(H2,20,26,27)
InChIKeyFKUHTNAFSYNYEB-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.15
Rot. Bonds6

About 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-3-methylsulfonylbenzenesulfonamide

4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-3-methylsulfonylbenzenesulfonamide (PubChem CID 56578933) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-3-methylsulfonylbenzenesulfonamide
PubChem CID56578933
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC Name4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-3-methylsulfonylbenzenesulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNc1ccc(S(N)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C19H22N4O4S2/c1-13-17(14(2)23(22-13)15-7-5-4-6-8-15)12-21-18-10-9-16(29(20,26)27)11-19(18)28(3,24)25/h4-11,21H,12H2,1-3H3,(H2,20,26,27)
InChIKeyFKUHTNAFSYNYEB-UHFFFAOYSA-N
XLogP2.15
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
CID 7028274
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluorobenzenesulfonamide
CID 7028073
6-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyridine-3-sulfonamide
CID 9191231
1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-sulfonamide
CID 86973582
3-acetyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 9191226
5-chloro-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-1H-pyridazin-6-one
CID 95376853
2,6-dichloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 9191229
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(dimethylsulfamoyl)benzamide
CID 4825742
2-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 9191234
4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenesulfonamide
CID 28614875
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(ethylsulfamoyl)benzamide
CID 134034024
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]ethanol
CID 43406566

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-3-methylsulfonylbenzenesulfonamide (CID 56578933) is 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-3-methylsulfonylbenzenesulfonamide is Cc1nn(-c2ccccc2)c(C)c1CNc1ccc(S(N)(=O)=O)cc1S(C)(=O)=O.
What is the InChIKey of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-3-methylsulfonylbenzenesulfonamide?
The InChIKey is FKUHTNAFSYNYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-13-17(14(2)23(22-13)15-7-5-4-6-8-15)12-21-18-10-9-16(29(20,26)27)11-19(18)28(3,24)25/h4-11,21H,12H2,1-3H3,(H2,20,26,27).
What are the key properties of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-3-methylsulfonylbenzenesulfonamide?
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-3-methylsulfonylbenzenesulfonamide has a molecular weight of 434.54 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 56578933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).