N-[3-[(E)-1-cyanoprop-1-enyl]-2,4-dimethylphenyl]-1-ethylpyrazole-4-sulfonamide

C17H20N4O2S — CID 155708807

IUPACN-[3-[(E)-1-cyanoprop-1-enyl]-2,4-dimethylphenyl]-1-ethylpyrazole-4-sulfonamide
SMILESC/C=C(/C#N)c1c(C)ccc(NS(=O)(=O)c2cnn(CC)c2)c1C
InChIInChI=1S/C17H20N4O2S/c1-5-14(9-18)17-12(3)7-8-16(13(17)4)20-24(22,23)15-10-19-21(6-2)11-15/h5,7-8,10-11,20H,6H2,1-4H3/b14-5-
InChIKeyLZCVENZAPMTECS-RZNTYIFUSA-N
MW344.44 g/mol
LogP3.25
Rot. Bonds5

About N-[3-[(E)-1-cyanoprop-1-enyl]-2,4-dimethylphenyl]-1-ethylpyrazole-4-sulfonamide

N-[3-[(E)-1-cyanoprop-1-enyl]-2,4-dimethylphenyl]-1-ethylpyrazole-4-sulfonamide (PubChem CID 155708807) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[3-[(E)-1-cyanoprop-1-enyl]-2,4-dimethylphenyl]-1-ethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[(E)-1-cyanoprop-1-enyl]-2,4-dimethylphenyl]-1-ethylpyrazole-4-sulfonamide
PubChem CID155708807
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC NameN-[3-[(E)-1-cyanoprop-1-enyl]-2,4-dimethylphenyl]-1-ethylpyrazole-4-sulfonamide
SMILESC/C=C(/C#N)c1c(C)ccc(NS(=O)(=O)c2cnn(CC)c2)c1C
InChIInChI=1S/C17H20N4O2S/c1-5-14(9-18)17-12(3)7-8-16(13(17)4)20-24(22,23)15-10-19-21(6-2)11-15/h5,7-8,10-11,20H,6H2,1-4H3/b14-5-
InChIKeyLZCVENZAPMTECS-RZNTYIFUSA-N
XLogP3.25
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-1-cyanoprop-1-enyl]-2,4-dimethylphenyl]-1-ethylpyrazole-4-sulfonamide?
The IUPAC name of N-[3-[(E)-1-cyanoprop-1-enyl]-2,4-dimethylphenyl]-1-ethylpyrazole-4-sulfonamide (CID 155708807) is N-[3-[(E)-1-cyanoprop-1-enyl]-2,4-dimethylphenyl]-1-ethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[3-[(E)-1-cyanoprop-1-enyl]-2,4-dimethylphenyl]-1-ethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[3-[(E)-1-cyanoprop-1-enyl]-2,4-dimethylphenyl]-1-ethylpyrazole-4-sulfonamide is C/C=C(/C#N)c1c(C)ccc(NS(=O)(=O)c2cnn(CC)c2)c1C.
What is the InChIKey of N-[3-[(E)-1-cyanoprop-1-enyl]-2,4-dimethylphenyl]-1-ethylpyrazole-4-sulfonamide?
The InChIKey is LZCVENZAPMTECS-RZNTYIFUSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-5-14(9-18)17-12(3)7-8-16(13(17)4)20-24(22,23)15-10-19-21(6-2)11-15/h5,7-8,10-11,20H,6H2,1-4H3/b14-5-.
What are the key properties of N-[3-[(E)-1-cyanoprop-1-enyl]-2,4-dimethylphenyl]-1-ethylpyrazole-4-sulfonamide?
N-[3-[(E)-1-cyanoprop-1-enyl]-2,4-dimethylphenyl]-1-ethylpyrazole-4-sulfonamide has a molecular weight of 344.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-1-cyanoprop-1-enyl]-2,4-dimethylphenyl]-1-ethylpyrazole-4-sulfonamide is sourced from PubChem (CID 155708807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).