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

C21H16F2N4O2S — CID 166490774

IUPAC3-[2,3-difluoro-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)c1F
InChIInChI=1S/C21H16F2N4O2S/c1-12-18(21(27-26-12)13-7-9-25-10-8-13)17-6-5-16(19(22)20(17)23)14-3-2-4-15(11-14)30(24,28)29/h2-11H,1H3,(H,26,27)(H2,24,28,29)
InChIKeyUURKAWJUJKCQFN-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.04
Rot. Bonds4

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

3-[2,3-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide (PubChem CID 166490774) has the molecular formula C21H16F2N4O2S and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-[2,3-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[2,3-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
PubChem CID166490774
Molecular FormulaC21H16F2N4O2S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name3-[2,3-difluoro-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)c1F
InChIInChI=1S/C21H16F2N4O2S/c1-12-18(21(27-26-12)13-7-9-25-10-8-13)17-6-5-16(19(22)20(17)23)14-3-2-4-15(11-14)30(24,28)29/h2-11H,1H3,(H,26,27)(H2,24,28,29)
InChIKeyUURKAWJUJKCQFN-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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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide?
The IUPAC name of 3-[2,3-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide (CID 166490774) is 3-[2,3-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[2,3-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-[2,3-difluoro-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)c1F.
What is the InChIKey of 3-[2,3-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide?
The InChIKey is UURKAWJUJKCQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2S/c1-12-18(21(27-26-12)13-7-9-25-10-8-13)17-6-5-16(19(22)20(17)23)14-3-2-4-15(11-14)30(24,28)29/h2-11H,1H3,(H,26,27)(H2,24,28,29).
What are the key properties of 3-[2,3-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide?
3-[2,3-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-[2,3-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 166490774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).