N-[2-[1-(3-fluorophenyl)ethylsulfanyl]ethyl]-1-methylpyrazole-4-sulfonamide

C14H18FN3O2S2 — CID 84584882

IUPACN-[2-[1-(3-fluorophenyl)ethylsulfanyl]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCC(SCCNS(=O)(=O)c1cnn(C)c1)c1cccc(F)c1
InChIInChI=1S/C14H18FN3O2S2/c1-11(12-4-3-5-13(15)8-12)21-7-6-17-22(19,20)14-9-16-18(2)10-14/h3-5,8-11,17H,6-7H2,1-2H3
InChIKeyMAHWUTUNNAKHFV-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.33
Rot. Bonds7

About N-[2-[1-(3-fluorophenyl)ethylsulfanyl]ethyl]-1-methylpyrazole-4-sulfonamide

N-[2-[1-(3-fluorophenyl)ethylsulfanyl]ethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 84584882) has the molecular formula C14H18FN3O2S2 and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[2-[1-(3-fluorophenyl)ethylsulfanyl]ethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[1-(3-fluorophenyl)ethylsulfanyl]ethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID84584882
Molecular FormulaC14H18FN3O2S2
Molecular Weight343.45 g/mol
Exact Mass343.08
IUPAC NameN-[2-[1-(3-fluorophenyl)ethylsulfanyl]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCC(SCCNS(=O)(=O)c1cnn(C)c1)c1cccc(F)c1
InChIInChI=1S/C14H18FN3O2S2/c1-11(12-4-3-5-13(15)8-12)21-7-6-17-22(19,20)14-9-16-18(2)10-14/h3-5,8-11,17H,6-7H2,1-2H3
InChIKeyMAHWUTUNNAKHFV-UHFFFAOYSA-N
XLogP2.33
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.33
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 N-[2-[1-(3-fluorophenyl)ethylsulfanyl]ethyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-[1-(3-fluorophenyl)ethylsulfanyl]ethyl]-1-methylpyrazole-4-sulfonamide (CID 84584882) is N-[2-[1-(3-fluorophenyl)ethylsulfanyl]ethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-[1-(3-fluorophenyl)ethylsulfanyl]ethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-[1-(3-fluorophenyl)ethylsulfanyl]ethyl]-1-methylpyrazole-4-sulfonamide is CC(SCCNS(=O)(=O)c1cnn(C)c1)c1cccc(F)c1.
What is the InChIKey of N-[2-[1-(3-fluorophenyl)ethylsulfanyl]ethyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is MAHWUTUNNAKHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S2/c1-11(12-4-3-5-13(15)8-12)21-7-6-17-22(19,20)14-9-16-18(2)10-14/h3-5,8-11,17H,6-7H2,1-2H3.
What are the key properties of N-[2-[1-(3-fluorophenyl)ethylsulfanyl]ethyl]-1-methylpyrazole-4-sulfonamide?
N-[2-[1-(3-fluorophenyl)ethylsulfanyl]ethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 343.45 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-fluorophenyl)ethylsulfanyl]ethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 84584882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).