1-methyl-N-[2-(1-thiophen-2-ylethylsulfanyl)ethyl]pyrazole-4-sulfonamide

C12H17N3O2S3 — CID 71995583

IUPAC1-methyl-N-[2-(1-thiophen-2-ylethylsulfanyl)ethyl]pyrazole-4-sulfonamide
SMILESCC(SCCNS(=O)(=O)c1cnn(C)c1)c1cccs1
InChIInChI=1S/C12H17N3O2S3/c1-10(12-4-3-6-19-12)18-7-5-14-20(16,17)11-8-13-15(2)9-11/h3-4,6,8-10,14H,5,7H2,1-2H3
InChIKeyMKXPTBRYLAIXLM-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.25
Rot. Bonds7

About 1-methyl-N-[2-(1-thiophen-2-ylethylsulfanyl)ethyl]pyrazole-4-sulfonamide

1-methyl-N-[2-(1-thiophen-2-ylethylsulfanyl)ethyl]pyrazole-4-sulfonamide (PubChem CID 71995583) has the molecular formula C12H17N3O2S3 and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-methyl-N-[2-(1-thiophen-2-ylethylsulfanyl)ethyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[2-(1-thiophen-2-ylethylsulfanyl)ethyl]pyrazole-4-sulfonamide
PubChem CID71995583
Molecular FormulaC12H17N3O2S3
Molecular Weight331.49 g/mol
Exact Mass331.05
IUPAC Name1-methyl-N-[2-(1-thiophen-2-ylethylsulfanyl)ethyl]pyrazole-4-sulfonamide
SMILESCC(SCCNS(=O)(=O)c1cnn(C)c1)c1cccs1
InChIInChI=1S/C12H17N3O2S3/c1-10(12-4-3-6-19-12)18-7-5-14-20(16,17)11-8-13-15(2)9-11/h3-4,6,8-10,14H,5,7H2,1-2H3
InChIKeyMKXPTBRYLAIXLM-UHFFFAOYSA-N
XLogP2.25
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-(1-thiophen-2-ylethylsulfanyl)ethyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[2-(1-thiophen-2-ylethylsulfanyl)ethyl]pyrazole-4-sulfonamide (CID 71995583) is 1-methyl-N-[2-(1-thiophen-2-ylethylsulfanyl)ethyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[2-(1-thiophen-2-ylethylsulfanyl)ethyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[2-(1-thiophen-2-ylethylsulfanyl)ethyl]pyrazole-4-sulfonamide is CC(SCCNS(=O)(=O)c1cnn(C)c1)c1cccs1.
What is the InChIKey of 1-methyl-N-[2-(1-thiophen-2-ylethylsulfanyl)ethyl]pyrazole-4-sulfonamide?
The InChIKey is MKXPTBRYLAIXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S3/c1-10(12-4-3-6-19-12)18-7-5-14-20(16,17)11-8-13-15(2)9-11/h3-4,6,8-10,14H,5,7H2,1-2H3.
What are the key properties of 1-methyl-N-[2-(1-thiophen-2-ylethylsulfanyl)ethyl]pyrazole-4-sulfonamide?
1-methyl-N-[2-(1-thiophen-2-ylethylsulfanyl)ethyl]pyrazole-4-sulfonamide has a molecular weight of 331.49 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(1-thiophen-2-ylethylsulfanyl)ethyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 71995583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).