3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-propan-2-ylphenoxy)benzenesulfonamide

C21H18FN3O3S — CID 118009915

IUPAC3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-propan-2-ylphenoxy)benzenesulfonamide
SMILESCC(C)c1cccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1
InChIInChI=1S/C21H18FN3O3S/c1-14(2)15-4-3-5-18(10-15)28-20-8-7-19(11-16(20)12-23)29(26,27)25-21-9-6-17(22)13-24-21/h3-11,13-14H,1-2H3,(H,24,25)
InChIKeyDMBFIYWXUXAVIK-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.81
Rot. Bonds6

About 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-propan-2-ylphenoxy)benzenesulfonamide

3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-propan-2-ylphenoxy)benzenesulfonamide (PubChem CID 118009915) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-propan-2-ylphenoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-propan-2-ylphenoxy)benzenesulfonamide
PubChem CID118009915
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-propan-2-ylphenoxy)benzenesulfonamide
SMILESCC(C)c1cccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1
InChIInChI=1S/C21H18FN3O3S/c1-14(2)15-4-3-5-18(10-15)28-20-8-7-19(11-16(20)12-23)29(26,27)25-21-9-6-17(22)13-24-21/h3-11,13-14H,1-2H3,(H,24,25)
InChIKeyDMBFIYWXUXAVIK-UHFFFAOYSA-N
XLogP4.81
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-4-(3-ethoxyphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009967
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-(2,3-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
4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009965
3-cyano-4-(2-fluoro-5-methoxyphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009989
3-cyano-4-(2-cyanophenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide;formic acid
CID 86291972
3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide
CID 71716914
3-cyano-4-(2,5-dimethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009981
3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 71720610
3-cyano-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 171134272

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-propan-2-ylphenoxy)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-propan-2-ylphenoxy)benzenesulfonamide (CID 118009915) is 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-propan-2-ylphenoxy)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-propan-2-ylphenoxy)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-propan-2-ylphenoxy)benzenesulfonamide is CC(C)c1cccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1.
What is the InChIKey of 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-propan-2-ylphenoxy)benzenesulfonamide?
The InChIKey is DMBFIYWXUXAVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-14(2)15-4-3-5-18(10-15)28-20-8-7-19(11-16(20)12-23)29(26,27)25-21-9-6-17(22)13-24-21/h3-11,13-14H,1-2H3,(H,24,25).
What are the key properties of 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-propan-2-ylphenoxy)benzenesulfonamide?
3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-propan-2-ylphenoxy)benzenesulfonamide has a molecular weight of 411.46 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-propan-2-ylphenoxy)benzenesulfonamide is sourced from PubChem (CID 118009915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).