3-[4-[5-(2-methoxy-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide

C21H18N4O3S — CID 166490667

IUPAC3-[4-[5-(2-methoxy-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILESCOc1cc(-c2[nH]ncc2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)ccn1
InChIInChI=1S/C21H18N4O3S/c1-28-20-12-17(9-10-23-20)21-19(13-24-25-21)15-7-5-14(6-8-15)16-3-2-4-18(11-16)29(22,26)27/h2-13H,1H3,(H,24,25)(H2,22,26,27)
InChIKeyLUQYHRCIONRYIW-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.46
Rot. Bonds5

About 3-[4-[5-(2-methoxy-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide

3-[4-[5-(2-methoxy-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 166490667) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-[4-[5-(2-methoxy-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[5-(2-methoxy-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
PubChem CID166490667
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name3-[4-[5-(2-methoxy-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILESCOc1cc(-c2[nH]ncc2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)ccn1
InChIInChI=1S/C21H18N4O3S/c1-28-20-12-17(9-10-23-20)21-19(13-24-25-21)15-7-5-14(6-8-15)16-3-2-4-18(11-16)29(22,26)27/h2-13H,1H3,(H,24,25)(H2,22,26,27)
InChIKeyLUQYHRCIONRYIW-UHFFFAOYSA-N
XLogP3.46
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(2-methoxy-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-[4-[5-(2-methoxy-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide (CID 166490667) is 3-[4-[5-(2-methoxy-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[5-(2-methoxy-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-[4-[5-(2-methoxy-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide is COc1cc(-c2[nH]ncc2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)ccn1.
What is the InChIKey of 3-[4-[5-(2-methoxy-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is LUQYHRCIONRYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-28-20-12-17(9-10-23-20)21-19(13-24-25-21)15-7-5-14(6-8-15)16-3-2-4-18(11-16)29(22,26)27/h2-13H,1H3,(H,24,25)(H2,22,26,27).
What are the key properties of 3-[4-[5-(2-methoxy-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
3-[4-[5-(2-methoxy-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 406.47 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(2-methoxy-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 166490667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).