N-[2-(1,1,2,3,3,3-hexafluoropropylsulfanyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide

C13H11F6N3O3S2 — CID 23050788

IUPACN-[2-(1,1,2,3,3,3-hexafluoropropylsulfanyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1SC(F)(F)C(F)C(F)(F)F)N1CCC=N1
InChIInChI=1S/C13H11F6N3O3S2/c14-10(12(15,16)17)13(18,19)26-8-4-1-2-5-9(8)27(24,25)21-11(23)22-7-3-6-20-22/h1-2,4-6,10H,3,7H2,(H,21,23)
InChIKeyHRBOJRBAWYELPS-UHFFFAOYSA-N
MW435.37 g/mol
LogP3.36
Rot. Bonds5

About N-[2-(1,1,2,3,3,3-hexafluoropropylsulfanyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide

N-[2-(1,1,2,3,3,3-hexafluoropropylsulfanyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 23050788) has the molecular formula C13H11F6N3O3S2 and a molecular weight of 435.37 g/mol. Its IUPAC name is N-[2-(1,1,2,3,3,3-hexafluoropropylsulfanyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,1,2,3,3,3-hexafluoropropylsulfanyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID23050788
Molecular FormulaC13H11F6N3O3S2
Molecular Weight435.37 g/mol
Exact Mass435.01
IUPAC NameN-[2-(1,1,2,3,3,3-hexafluoropropylsulfanyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1SC(F)(F)C(F)C(F)(F)F)N1CCC=N1
InChIInChI=1S/C13H11F6N3O3S2/c14-10(12(15,16)17)13(18,19)26-8-4-1-2-5-9(8)27(24,25)21-11(23)22-7-3-6-20-22/h1-2,4-6,10H,3,7H2,(H,21,23)
InChIKeyHRBOJRBAWYELPS-UHFFFAOYSA-N
XLogP3.36
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1,2,3,3,3-hexafluoropropylsulfanyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-[2-(1,1,2,3,3,3-hexafluoropropylsulfanyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide (CID 23050788) is N-[2-(1,1,2,3,3,3-hexafluoropropylsulfanyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-[2-(1,1,2,3,3,3-hexafluoropropylsulfanyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-[2-(1,1,2,3,3,3-hexafluoropropylsulfanyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide is O=C(NS(=O)(=O)c1ccccc1SC(F)(F)C(F)C(F)(F)F)N1CCC=N1.
What is the InChIKey of N-[2-(1,1,2,3,3,3-hexafluoropropylsulfanyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is HRBOJRBAWYELPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6N3O3S2/c14-10(12(15,16)17)13(18,19)26-8-4-1-2-5-9(8)27(24,25)21-11(23)22-7-3-6-20-22/h1-2,4-6,10H,3,7H2,(H,21,23).
What are the key properties of N-[2-(1,1,2,3,3,3-hexafluoropropylsulfanyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide?
N-[2-(1,1,2,3,3,3-hexafluoropropylsulfanyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 435.37 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1,2,3,3,3-hexafluoropropylsulfanyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 23050788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).