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

C14H8F5N3O2S2 — CID 22205650

IUPACN-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1cccs1
InChIInChI=1S/C14H8F5N3O2S2/c15-10-7(11(16)13(18)14(19)12(10)17)6-22-4-3-8(20-22)21-26(23,24)9-2-1-5-25-9/h1-5H,6H2,(H,20,21)
InChIKeyMPLBNVOPOOCSMB-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.49
Rot. Bonds5

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

N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide (PubChem CID 22205650) has the molecular formula C14H8F5N3O2S2 and a molecular weight of 409.36 g/mol. Its IUPAC name is N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide
PubChem CID22205650
Molecular FormulaC14H8F5N3O2S2
Molecular Weight409.36 g/mol
Exact Mass409.00
IUPAC NameN-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1cccs1
InChIInChI=1S/C14H8F5N3O2S2/c15-10-7(11(16)13(18)14(19)12(10)17)6-22-4-3-8(20-22)21-26(23,24)9-2-1-5-25-9/h1-5H,6H2,(H,20,21)
InChIKeyMPLBNVOPOOCSMB-UHFFFAOYSA-N
XLogP3.49
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]thiophene-2-sulfonamide?
The IUPAC name of N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide (CID 22205650) is N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide is O=S(=O)(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1cccs1.
What is the InChIKey of N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is MPLBNVOPOOCSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F5N3O2S2/c15-10-7(11(16)13(18)14(19)12(10)17)6-22-4-3-8(20-22)21-26(23,24)9-2-1-5-25-9/h1-5H,6H2,(H,20,21).
What are the key properties of N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide?
N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 409.36 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 22205650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).