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

C22H20N4O3S — CID 166490633

IUPAC3-[4-[3-(2-methoxy-4-pyridinyl)-5-methyl-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILESCOc1cc(-c2n[nH]c(C)c2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)ccn1
InChIInChI=1S/C22H20N4O3S/c1-14-21(22(26-25-14)18-10-11-24-20(13-18)29-2)16-8-6-15(7-9-16)17-4-3-5-19(12-17)30(23,27)28/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)
InChIKeyFLKSJWPFLMPHCZ-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.77
Rot. Bonds5

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

3-[4-[3-(2-methoxy-4-pyridinyl)-5-methyl-1H-pyrazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 166490633) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-[4-[3-(2-methoxy-4-pyridinyl)-5-methyl-1H-pyrazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[3-(2-methoxy-4-pyridinyl)-5-methyl-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
PubChem CID166490633
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name3-[4-[3-(2-methoxy-4-pyridinyl)-5-methyl-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILESCOc1cc(-c2n[nH]c(C)c2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)ccn1
InChIInChI=1S/C22H20N4O3S/c1-14-21(22(26-25-14)18-10-11-24-20(13-18)29-2)16-8-6-15(7-9-16)17-4-3-5-19(12-17)30(23,27)28/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)
InChIKeyFLKSJWPFLMPHCZ-UHFFFAOYSA-N
XLogP3.77
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-methoxy-4-pyridinyl)-5-methyl-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-[4-[3-(2-methoxy-4-pyridinyl)-5-methyl-1H-pyrazol-4-yl]phenyl]benzenesulfonamide (CID 166490633) is 3-[4-[3-(2-methoxy-4-pyridinyl)-5-methyl-1H-pyrazol-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[3-(2-methoxy-4-pyridinyl)-5-methyl-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-[4-[3-(2-methoxy-4-pyridinyl)-5-methyl-1H-pyrazol-4-yl]phenyl]benzenesulfonamide is COc1cc(-c2n[nH]c(C)c2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)ccn1.
What is the InChIKey of 3-[4-[3-(2-methoxy-4-pyridinyl)-5-methyl-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is FLKSJWPFLMPHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-14-21(22(26-25-14)18-10-11-24-20(13-18)29-2)16-8-6-15(7-9-16)17-4-3-5-19(12-17)30(23,27)28/h3-13H,1-2H3,(H,25,26)(H2,23,27,28).
What are the key properties of 3-[4-[3-(2-methoxy-4-pyridinyl)-5-methyl-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
3-[4-[3-(2-methoxy-4-pyridinyl)-5-methyl-1H-pyrazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 420.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-methoxy-4-pyridinyl)-5-methyl-1H-pyrazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 166490633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).