3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile

C14H16N4O2S — CID 115563463

IUPAC3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCNCCn2cccn2)c1
InChIInChI=1S/C14H16N4O2S/c15-12-13-3-1-4-14(11-13)21(19,20)10-7-16-6-9-18-8-2-5-17-18/h1-5,8,11,16H,6-7,9-10H2
InChIKeyTTYOOQBTWSHPHV-UHFFFAOYSA-N
MW304.38 g/mol
LogP0.82
Rot. Bonds7

About 3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile

3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile (PubChem CID 115563463) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile
PubChem CID115563463
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCNCCn2cccn2)c1
InChIInChI=1S/C14H16N4O2S/c15-12-13-3-1-4-14(11-13)21(19,20)10-7-16-6-9-18-8-2-5-17-18/h1-5,8,11,16H,6-7,9-10H2
InChIKeyTTYOOQBTWSHPHV-UHFFFAOYSA-N
XLogP0.82
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile
CID 113465657
3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile
CID 115563434
3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile
CID 115563342
3-[2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethylamino]ethylsulfonyl]benzonitrile
CID 167867922
3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile
CID 106401783
1-(4-cyanophenyl)-N-(2-pyrazol-1-ylethyl)methanesulfonamide
CID 61461257
3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile
CID 114561547
1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole
CID 84599875
3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile
CID 82721804
3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile
CID 114692792
3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile
CID 114553464
3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
CID 61494754

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile (CID 115563463) is 3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)CCNCCn2cccn2)c1.
What is the InChIKey of 3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile?
The InChIKey is TTYOOQBTWSHPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c15-12-13-3-1-4-14(11-13)21(19,20)10-7-16-6-9-18-8-2-5-17-18/h1-5,8,11,16H,6-7,9-10H2.
What are the key properties of 3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile?
3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile has a molecular weight of 304.38 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 115563463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).