3-[2-fluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide

C21H17FN4O2S — CID 166490606

IUPAC3-[2-fluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
SMILESCc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(F)c1
InChIInChI=1S/C21H17FN4O2S/c1-13-20(21(26-25-13)14-7-9-24-10-8-14)16-5-6-18(19(22)12-16)15-3-2-4-17(11-15)29(23,27)28/h2-12H,1H3,(H,25,26)(H2,23,27,28)
InChIKeyQGZBFJWFSOJKDU-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.90
Rot. Bonds4

About 3-[2-fluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide

3-[2-fluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide (PubChem CID 166490606) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[2-fluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[2-fluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
PubChem CID166490606
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Name3-[2-fluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
SMILESCc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(F)c1
InChIInChI=1S/C21H17FN4O2S/c1-13-20(21(26-25-13)14-7-9-24-10-8-14)16-5-6-18(19(22)12-16)15-3-2-4-17(11-15)29(23,27)28/h2-12H,1H3,(H,25,26)(H2,23,27,28)
InChIKeyQGZBFJWFSOJKDU-UHFFFAOYSA-N
XLogP3.90
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide?
The IUPAC name of 3-[2-fluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide (CID 166490606) is 3-[2-fluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[2-fluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-[2-fluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide is Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide?
The InChIKey is QGZBFJWFSOJKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-13-20(21(26-25-13)14-7-9-24-10-8-14)16-5-6-18(19(22)12-16)15-3-2-4-17(11-15)29(23,27)28/h2-12H,1H3,(H,25,26)(H2,23,27,28).
What are the key properties of 3-[2-fluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide?
3-[2-fluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide has a molecular weight of 408.46 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 166490606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).