2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]benzenesulfonamide

C25H20N4O2S — CID 118665723

IUPAC2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]benzenesulfonamide
SMILESCn1cc(-c2ccc(-c3cncc4ccc(-c5ccccc5S(N)(=O)=O)cc34)cc2)cn1
InChIInChI=1S/C25H20N4O2S/c1-29-16-21(14-28-29)17-6-8-18(9-7-17)24-15-27-13-20-11-10-19(12-23(20)24)22-4-2-3-5-25(22)32(26,30)31/h2-16H,1H3,(H2,26,30,31)
InChIKeyHWNJLPAEKHCDFA-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.62
Rot. Bonds4

About 2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]benzenesulfonamide

2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]benzenesulfonamide (PubChem CID 118665723) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]benzenesulfonamide
PubChem CID118665723
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]benzenesulfonamide
SMILESCn1cc(-c2ccc(-c3cncc4ccc(-c5ccccc5S(N)(=O)=O)cc34)cc2)cn1
InChIInChI=1S/C25H20N4O2S/c1-29-16-21(14-28-29)17-6-8-18(9-7-17)24-15-27-13-20-11-10-19(12-23(20)24)22-4-2-3-5-25(22)32(26,30)31/h2-16H,1H3,(H2,26,30,31)
InChIKeyHWNJLPAEKHCDFA-UHFFFAOYSA-N
XLogP4.62
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]cyclopropanesulfonamide
CID 118660739
1-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]pyrrolidin-3-one
CID 118660770
5-methyl-1-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]pyrrolidin-2-one
CID 118660683
1-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]piperidin-3-one
CID 158049247
(3-fluoro-3-methylazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone
CID 118660824
1-methyl-4-(4-phenylphenyl)pyrazole
CID 135064285
1-methyl-4-naphthalen-1-ylpyrazole
CID 97034296
2-(1-methylpyrazol-3-yl)-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridine
CID 127044488
7-(1-methylpyrazol-4-yl)isoquinoline
CID 134091205
(3R)-1-[8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-3-phenylbutan-1-one
CID 162152490
[2-(1-methylpyrazol-4-yl)phenyl]phosphane
CID 166648081
3-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-4-ol
CID 168925716

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]benzenesulfonamide?
The IUPAC name of 2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]benzenesulfonamide (CID 118665723) is 2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]benzenesulfonamide is Cn1cc(-c2ccc(-c3cncc4ccc(-c5ccccc5S(N)(=O)=O)cc34)cc2)cn1.
What is the InChIKey of 2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]benzenesulfonamide?
The InChIKey is HWNJLPAEKHCDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-29-16-21(14-28-29)17-6-8-18(9-7-17)24-15-27-13-20-11-10-19(12-23(20)24)22-4-2-3-5-25(22)32(26,30)31/h2-16H,1H3,(H2,26,30,31).
What are the key properties of 2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]benzenesulfonamide?
2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]benzenesulfonamide has a molecular weight of 440.53 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]benzenesulfonamide is sourced from PubChem (CID 118665723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).