2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide

C13H18N4O2S — CID 83089797

IUPAC2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1NCc1cn(C)nc1C
InChIInChI=1S/C13H18N4O2S/c1-10-11(9-17(3)16-10)8-15-12-6-4-5-7-13(12)20(18,19)14-2/h4-7,9,14-15H,8H2,1-3H3
InChIKeyPFUXFUHIICELJW-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.25
Rot. Bonds5

About 2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide

2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide (PubChem CID 83089797) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide
PubChem CID83089797
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1NCc1cn(C)nc1C
InChIInChI=1S/C13H18N4O2S/c1-10-11(9-17(3)16-10)8-15-12-6-4-5-7-13(12)20(18,19)14-2/h4-7,9,14-15H,8H2,1-3H3
InChIKeyPFUXFUHIICELJW-UHFFFAOYSA-N
XLogP1.25
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide (CID 83089797) is 2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1NCc1cn(C)nc1C.
What is the InChIKey of 2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide?
The InChIKey is PFUXFUHIICELJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-10-11(9-17(3)16-10)8-15-12-6-4-5-7-13(12)20(18,19)14-2/h4-7,9,14-15H,8H2,1-3H3.
What are the key properties of 2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide?
2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide has a molecular weight of 294.38 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 83089797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).