3-cyano-N-[1-(3-pyrazol-1-ylphenyl)ethyl]propane-1-sulfonamide

C15H18N4O2S — CID 71985561

IUPAC3-cyano-N-[1-(3-pyrazol-1-ylphenyl)ethyl]propane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCC#N)c1cccc(-n2cccn2)c1
InChIInChI=1S/C15H18N4O2S/c1-13(18-22(20,21)11-3-2-8-16)14-6-4-7-15(12-14)19-10-5-9-17-19/h4-7,9-10,12-13,18H,2-3,11H2,1H3
InChIKeyMVPBLEDYNUQSTR-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.16
Rot. Bonds7

About 3-cyano-N-[1-(3-pyrazol-1-ylphenyl)ethyl]propane-1-sulfonamide

3-cyano-N-[1-(3-pyrazol-1-ylphenyl)ethyl]propane-1-sulfonamide (PubChem CID 71985561) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-cyano-N-[1-(3-pyrazol-1-ylphenyl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-cyano-N-[1-(3-pyrazol-1-ylphenyl)ethyl]propane-1-sulfonamide
PubChem CID71985561
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name3-cyano-N-[1-(3-pyrazol-1-ylphenyl)ethyl]propane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCC#N)c1cccc(-n2cccn2)c1
InChIInChI=1S/C15H18N4O2S/c1-13(18-22(20,21)11-3-2-8-16)14-6-4-7-15(12-14)19-10-5-9-17-19/h4-7,9-10,12-13,18H,2-3,11H2,1H3
InChIKeyMVPBLEDYNUQSTR-UHFFFAOYSA-N
XLogP2.16
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-(3-pyrazol-1-ylphenyl)ethyl]propane-1-sulfonamide?
The IUPAC name of 3-cyano-N-[1-(3-pyrazol-1-ylphenyl)ethyl]propane-1-sulfonamide (CID 71985561) is 3-cyano-N-[1-(3-pyrazol-1-ylphenyl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-cyano-N-[1-(3-pyrazol-1-ylphenyl)ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-cyano-N-[1-(3-pyrazol-1-ylphenyl)ethyl]propane-1-sulfonamide is CC(NS(=O)(=O)CCCC#N)c1cccc(-n2cccn2)c1.
What is the InChIKey of 3-cyano-N-[1-(3-pyrazol-1-ylphenyl)ethyl]propane-1-sulfonamide?
The InChIKey is MVPBLEDYNUQSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-13(18-22(20,21)11-3-2-8-16)14-6-4-7-15(12-14)19-10-5-9-17-19/h4-7,9-10,12-13,18H,2-3,11H2,1H3.
What are the key properties of 3-cyano-N-[1-(3-pyrazol-1-ylphenyl)ethyl]propane-1-sulfonamide?
3-cyano-N-[1-(3-pyrazol-1-ylphenyl)ethyl]propane-1-sulfonamide has a molecular weight of 318.40 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-(3-pyrazol-1-ylphenyl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 71985561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).