2-cyano-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzenesulfonamide

C15H18N4O2S — CID 110716861

IUPAC2-cyano-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzenesulfonamide
SMILESCc1nn(CCNS(=O)(=O)c2ccccc2C#N)c(C)c1C
InChIInChI=1S/C15H18N4O2S/c1-11-12(2)18-19(13(11)3)9-8-17-22(20,21)15-7-5-4-6-14(15)10-16/h4-7,17H,8-9H2,1-3H3
InChIKeyJEMAUJDHLSOXIW-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.66
Rot. Bonds5

About 2-cyano-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzenesulfonamide

2-cyano-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzenesulfonamide (PubChem CID 110716861) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-cyano-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzenesulfonamide
PubChem CID110716861
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-cyano-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzenesulfonamide
SMILESCc1nn(CCNS(=O)(=O)c2ccccc2C#N)c(C)c1C
InChIInChI=1S/C15H18N4O2S/c1-11-12(2)18-19(13(11)3)9-8-17-22(20,21)15-7-5-4-6-14(15)10-16/h4-7,17H,8-9H2,1-3H3
InChIKeyJEMAUJDHLSOXIW-UHFFFAOYSA-N
XLogP1.66
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-cyano-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzenesulfonamide (CID 110716861) is 2-cyano-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzenesulfonamide is Cc1nn(CCNS(=O)(=O)c2ccccc2C#N)c(C)c1C.
What is the InChIKey of 2-cyano-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzenesulfonamide?
The InChIKey is JEMAUJDHLSOXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-11-12(2)18-19(13(11)3)9-8-17-22(20,21)15-7-5-4-6-14(15)10-16/h4-7,17H,8-9H2,1-3H3.
What are the key properties of 2-cyano-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzenesulfonamide?
2-cyano-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzenesulfonamide has a molecular weight of 318.40 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 110716861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).