N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide

C14H14F5N3O2S — CID 22205657

IUPACN-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C14H14F5N3O2S/c1-2-3-6-25(23,24)21-9-4-5-22(20-9)7-8-10(15)12(17)14(19)13(18)11(8)16/h4-5H,2-3,6-7H2,1H3,(H,20,21)
InChIKeyCTSPRISYXRIIJW-UHFFFAOYSA-N
MW383.34 g/mol
LogP3.17
Rot. Bonds7

About N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide

N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide (PubChem CID 22205657) has the molecular formula C14H14F5N3O2S and a molecular weight of 383.34 g/mol. Its IUPAC name is N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide
PubChem CID22205657
Molecular FormulaC14H14F5N3O2S
Molecular Weight383.34 g/mol
Exact Mass383.07
IUPAC NameN-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C14H14F5N3O2S/c1-2-3-6-25(23,24)21-9-4-5-22(20-9)7-8-10(15)12(17)14(19)13(18)11(8)16/h4-5H,2-3,6-7H2,1H3,(H,20,21)
InChIKeyCTSPRISYXRIIJW-UHFFFAOYSA-N
XLogP3.17
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide?
The IUPAC name of N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide (CID 22205657) is N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide.
What is the SMILES notation for N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide?
The canonical SMILES for N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1.
What is the InChIKey of N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide?
The InChIKey is CTSPRISYXRIIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5N3O2S/c1-2-3-6-25(23,24)21-9-4-5-22(20-9)7-8-10(15)12(17)14(19)13(18)11(8)16/h4-5H,2-3,6-7H2,1H3,(H,20,21).
What are the key properties of N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide?
N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide has a molecular weight of 383.34 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide is sourced from PubChem (CID 22205657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).