3-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide

C21H16F2N4O2S — CID 166490693

IUPAC3-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
SMILESCc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(-c2cccc(S(N)(=O)=O)c2)c(F)c1
InChIInChI=1S/C21H16F2N4O2S/c1-12-19(21(27-26-12)13-5-7-25-8-6-13)15-10-17(22)20(18(23)11-15)14-3-2-4-16(9-14)30(24,28)29/h2-11H,1H3,(H,26,27)(H2,24,28,29)
InChIKeyCJCHYVKZUQDUIR-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.04
Rot. Bonds4

About 3-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide

3-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide (PubChem CID 166490693) has the molecular formula C21H16F2N4O2S and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
PubChem CID166490693
Molecular FormulaC21H16F2N4O2S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name3-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
SMILESCc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(-c2cccc(S(N)(=O)=O)c2)c(F)c1
InChIInChI=1S/C21H16F2N4O2S/c1-12-19(21(27-26-12)13-5-7-25-8-6-13)15-10-17(22)20(18(23)11-15)14-3-2-4-16(9-14)30(24,28)29/h2-11H,1H3,(H,26,27)(H2,24,28,29)
InChIKeyCJCHYVKZUQDUIR-UHFFFAOYSA-N
XLogP4.04
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-fluorophenyl)-5-(3-phenylpropyl)-1H-pyrazol-4-yl]pyridine
CID 24821653
(1S,8R)-13-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
CID 71552253
6-[(6-Tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11497883
4-(5-(1-methylpiperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)-1H-pyrazol-4-yl)pyridine
CID 22262560
4-Methyl-5-pyridin-3-ylsulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 24864527
10-(3-Fluorophenyl)-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 45279510
CID 56662356
CID 56662356
10-Phenyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 56679252
10-(4-Fluorophenyl)-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 56682694
N-[4-(6-fluoro-1H-indazol-3-yl)phenyl]pyridine-3-sulfonamide
CID 155424832
2,3-dimethyl-4-[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
CID 166490564
2,3-dimethyl-4-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
CID 166490568

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide?
The IUPAC name of 3-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide (CID 166490693) is 3-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide is Cc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(-c2cccc(S(N)(=O)=O)c2)c(F)c1.
What is the InChIKey of 3-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide?
The InChIKey is CJCHYVKZUQDUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2S/c1-12-19(21(27-26-12)13-5-7-25-8-6-13)15-10-17(22)20(18(23)11-15)14-3-2-4-16(9-14)30(24,28)29/h2-11H,1H3,(H,26,27)(H2,24,28,29).
What are the key properties of 3-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide?
3-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide has a molecular weight of 426.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 166490693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).