N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide

C22H17F3N4O2S — CID 44622212

IUPACN-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCCn1cc(-c2ccncc2)c(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C22H17F3N4O2S/c1-2-29-13-17(14-8-10-26-11-9-14)22(27-29)16-4-3-5-19(21(16)25)28-32(30,31)20-12-15(23)6-7-18(20)24/h3-13,28H,2H2,1H3
InChIKeyFQQBBPOYEJWYMH-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.85
Rot. Bonds6

About N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide

N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 44622212) has the molecular formula C22H17F3N4O2S and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
PubChem CID44622212
Molecular FormulaC22H17F3N4O2S
Molecular Weight458.47 g/mol
Exact Mass458.10
IUPAC NameN-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCCn1cc(-c2ccncc2)c(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C22H17F3N4O2S/c1-2-29-13-17(14-8-10-26-11-9-14)22(27-29)16-4-3-5-19(21(16)25)28-32(30,31)20-12-15(23)6-7-18(20)24/h3-13,28H,2H2,1H3
InChIKeyFQQBBPOYEJWYMH-UHFFFAOYSA-N
XLogP4.85
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide (CID 44622212) is N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide is CCn1cc(-c2ccncc2)c(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1.
What is the InChIKey of N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is FQQBBPOYEJWYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2S/c1-2-29-13-17(14-8-10-26-11-9-14)22(27-29)16-4-3-5-19(21(16)25)28-32(30,31)20-12-15(23)6-7-18(20)24/h3-13,28H,2H2,1H3.
What are the key properties of N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 458.47 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 44622212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).