3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide

C22H16FN5O4S — CID 71716914

IUPAC3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide
SMILESCOc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)ccc1-n1cccn1
InChIInChI=1S/C22H16FN5O4S/c1-31-21-12-17(4-6-19(21)28-10-2-9-26-28)32-20-7-5-18(11-15(20)13-24)33(29,30)27-22-8-3-16(23)14-25-22/h2-12,14H,1H3,(H,25,27)
InChIKeyHJVXBSYPPCRPOS-UHFFFAOYSA-N
MW465.47 g/mol
LogP3.88
Rot. Bonds7

About 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide

3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide (PubChem CID 71716914) has the molecular formula C22H16FN5O4S and a molecular weight of 465.47 g/mol. Its IUPAC name is 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide
PubChem CID71716914
Molecular FormulaC22H16FN5O4S
Molecular Weight465.47 g/mol
Exact Mass465.09
IUPAC Name3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide
SMILESCOc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)ccc1-n1cccn1
InChIInChI=1S/C22H16FN5O4S/c1-31-21-12-17(4-6-19(21)28-10-2-9-26-28)32-20-7-5-18(11-15(20)13-24)33(29,30)27-22-8-3-16(23)14-25-22/h2-12,14H,1H3,(H,25,27)
InChIKeyHJVXBSYPPCRPOS-UHFFFAOYSA-N
XLogP3.88
TPSA119.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-cyano-4-(2-fluoro-5-methoxyphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009989
3-cyano-4-(3-ethoxyphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009967
3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-propan-2-ylphenoxy)benzenesulfonamide
CID 118009915
3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 86292161
3-cyano-4-(2-fluorophenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009901
3-cyano-4-(2,5-dimethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009981
3-cyano-4-(2,3-difluoro-4-methylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009961
3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2,4,5-trifluorophenoxy)benzenesulfonamide
CID 118009963
3-cyano-4-(2-cyanophenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide;formic acid
CID 86291972
4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009965
3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 71720610
3-cyano-4-ethoxy-N-(4-pyrazol-1-ylphenyl)benzenesulfonamide
CID 171134139

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide (CID 71716914) is 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide is COc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)ccc1-n1cccn1.
What is the InChIKey of 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide?
The InChIKey is HJVXBSYPPCRPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O4S/c1-31-21-12-17(4-6-19(21)28-10-2-9-26-28)32-20-7-5-18(11-15(20)13-24)33(29,30)27-22-8-3-16(23)14-25-22/h2-12,14H,1H3,(H,25,27).
What are the key properties of 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide?
3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide has a molecular weight of 465.47 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide is sourced from PubChem (CID 71716914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).