1-(2-aminoethyl)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide

C10H17F3N4O2S2 — CID 106433846

IUPAC1-(2-aminoethyl)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide
SMILESCc1nn(CCN)c(C)c1S(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H17F3N4O2S2/c1-7-9(8(2)17(16-7)5-3-14)21(18,19)15-4-6-20-10(11,12)13/h15H,3-6,14H2,1-2H3
InChIKeyOYHAGBNAUSMAFB-UHFFFAOYSA-N
MW346.40 g/mol
LogP0.99
Rot. Bonds7

About 1-(2-aminoethyl)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide

1-(2-aminoethyl)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide (PubChem CID 106433846) has the molecular formula C10H17F3N4O2S2 and a molecular weight of 346.40 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide
PubChem CID106433846
Molecular FormulaC10H17F3N4O2S2
Molecular Weight346.40 g/mol
Exact Mass346.07
IUPAC Name1-(2-aminoethyl)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide
SMILESCc1nn(CCN)c(C)c1S(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H17F3N4O2S2/c1-7-9(8(2)17(16-7)5-3-14)21(18,19)15-4-6-20-10(11,12)13/h15H,3-6,14H2,1-2H3
InChIKeyOYHAGBNAUSMAFB-UHFFFAOYSA-N
XLogP0.99
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 50.99
H-Bond Donors ≤ 52
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-(2-aminoethyl)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-(2-aminoethyl)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide (CID 106433846) is 1-(2-aminoethyl)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-(2-aminoethyl)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-(2-aminoethyl)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide is Cc1nn(CCN)c(C)c1S(=O)(=O)NCCSC(F)(F)F.
What is the InChIKey of 1-(2-aminoethyl)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide?
The InChIKey is OYHAGBNAUSMAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4O2S2/c1-7-9(8(2)17(16-7)5-3-14)21(18,19)15-4-6-20-10(11,12)13/h15H,3-6,14H2,1-2H3.
What are the key properties of 1-(2-aminoethyl)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide?
1-(2-aminoethyl)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide has a molecular weight of 346.40 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 106433846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).