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

C22H20N4O2S — CID 166490564

IUPAC2,3-dimethyl-4-[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
SMILESCc1c(-c2ccc(-c3cn[nH]c3-c3ccncc3)cc2)ccc(S(N)(=O)=O)c1C
InChIInChI=1S/C22H20N4O2S/c1-14-15(2)21(29(23,27)28)8-7-19(14)16-3-5-17(6-4-16)20-13-25-26-22(20)18-9-11-24-12-10-18/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)
InChIKeyKCCVMXZDTSCVME-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.07
Rot. Bonds4

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

2,3-dimethyl-4-[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide (PubChem CID 166490564) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2,3-dimethyl-4-[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dimethyl-4-[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
PubChem CID166490564
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2,3-dimethyl-4-[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
SMILESCc1c(-c2ccc(-c3cn[nH]c3-c3ccncc3)cc2)ccc(S(N)(=O)=O)c1C
InChIInChI=1S/C22H20N4O2S/c1-14-15(2)21(29(23,27)28)8-7-19(14)16-3-5-17(6-4-16)20-13-25-26-22(20)18-9-11-24-12-10-18/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)
InChIKeyKCCVMXZDTSCVME-UHFFFAOYSA-N
XLogP4.07
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2,3-dimethyl-4-[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide (CID 166490564) is 2,3-dimethyl-4-[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2,3-dimethyl-4-[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2,3-dimethyl-4-[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide is Cc1c(-c2ccc(-c3cn[nH]c3-c3ccncc3)cc2)ccc(S(N)(=O)=O)c1C.
What is the InChIKey of 2,3-dimethyl-4-[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide?
The InChIKey is KCCVMXZDTSCVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-14-15(2)21(29(23,27)28)8-7-19(14)16-3-5-17(6-4-16)20-13-25-26-22(20)18-9-11-24-12-10-18/h3-13H,1-2H3,(H,25,26)(H2,23,27,28).
What are the key properties of 2,3-dimethyl-4-[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide?
2,3-dimethyl-4-[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide has a molecular weight of 404.50 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 166490564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).