3-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylbenzenesulfonamide

C13H16N4O2S — CID 106936560

IUPAC3-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylbenzenesulfonamide
SMILESC=Cn1cc(CNc2cccc(S(N)(=O)=O)c2C)cn1
InChIInChI=1S/C13H16N4O2S/c1-3-17-9-11(8-16-17)7-15-12-5-4-6-13(10(12)2)20(14,18)19/h3-6,8-9,15H,1,7H2,2H3,(H2,14,18,19)
InChIKeyVTXITGJDRLMPEY-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.55
Rot. Bonds5

About 3-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylbenzenesulfonamide

3-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylbenzenesulfonamide (PubChem CID 106936560) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylbenzenesulfonamide
PubChem CID106936560
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name3-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylbenzenesulfonamide
SMILESC=Cn1cc(CNc2cccc(S(N)(=O)=O)c2C)cn1
InChIInChI=1S/C13H16N4O2S/c1-3-17-9-11(8-16-17)7-15-12-5-4-6-13(10(12)2)20(14,18)19/h3-6,8-9,15H,1,7H2,2H3,(H2,14,18,19)
InChIKeyVTXITGJDRLMPEY-UHFFFAOYSA-N
XLogP1.55
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline
CID 106936174
2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
CID 106935327
4-[(1-ethenylpyrazol-4-yl)methylamino]benzenesulfonamide
CID 106935292
N-[(1-ethenylpyrazol-4-yl)methyl]naphthalen-1-amine
CID 106935180
N-[(1-ethenylpyrazol-4-yl)methyl]-2-ethoxyaniline
CID 106935198
N-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline
CID 106936522
2-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-5-methylaniline
CID 107094615
3-[(3,4-dimethylphenyl)methylamino]-2-methylbenzenesulfonamide
CID 60933450
N-[(1-ethenylpyrazol-4-yl)methyl]-2,5-dimethylpyrrol-1-amine
CID 106937029
3-[(1-ethenylpyrazol-4-yl)methylamino]-5-fluoro-4-methylbenzamide
CID 106936269
2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzenesulfonamide
CID 66117075
N-[(1-ethenylpyrazol-4-yl)methyl]-2-methoxy-5-methylaniline
CID 106935285

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylbenzenesulfonamide?
The IUPAC name of 3-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylbenzenesulfonamide (CID 106936560) is 3-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylbenzenesulfonamide is C=Cn1cc(CNc2cccc(S(N)(=O)=O)c2C)cn1.
What is the InChIKey of 3-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylbenzenesulfonamide?
The InChIKey is VTXITGJDRLMPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-3-17-9-11(8-16-17)7-15-12-5-4-6-13(10(12)2)20(14,18)19/h3-6,8-9,15H,1,7H2,2H3,(H2,14,18,19).
What are the key properties of 3-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylbenzenesulfonamide?
3-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylbenzenesulfonamide has a molecular weight of 292.36 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 106936560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).