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

C22H19ClFN3O3S — CID 118009965

IUPAC4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c(C(C)C)cc1Cl
InChIInChI=1S/C22H19ClFN3O3S/c1-13(2)18-10-19(23)14(3)8-21(18)30-20-6-5-17(9-15(20)11-25)31(28,29)27-22-7-4-16(24)12-26-22/h4-10,12-13H,1-3H3,(H,26,27)
InChIKeyLDSGPKNGSZEIIH-UHFFFAOYSA-N
MW459.93 g/mol
LogP5.77
Rot. Bonds6

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

4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 118009965) has the molecular formula C22H19ClFN3O3S and a molecular weight of 459.93 g/mol. Its IUPAC name is 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID118009965
Molecular FormulaC22H19ClFN3O3S
Molecular Weight459.93 g/mol
Exact Mass459.08
IUPAC Name4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c(C(C)C)cc1Cl
InChIInChI=1S/C22H19ClFN3O3S/c1-13(2)18-10-19(23)14(3)8-21(18)30-20-6-5-17(9-15(20)11-25)31(28,29)27-22-7-4-16(24)12-26-22/h4-10,12-13H,1-3H3,(H,26,27)
InChIKeyLDSGPKNGSZEIIH-UHFFFAOYSA-N
XLogP5.77
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide with MolForge

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Related Compounds

3-cyano-4-(2,3-difluoro-4-methylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009961
3-cyano-4-(2,5-dimethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009981
3-cyano-4-(2-fluorophenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009901
3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2,4,5-trifluorophenoxy)benzenesulfonamide
CID 118009963
3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-propan-2-ylphenoxy)benzenesulfonamide
CID 118009915
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-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-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide
CID 71716914
3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 71720610
3-chloro-N-(5-chloro-2-pyridinyl)-4-cyanobenzenesulfonamide
CID 115619551

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (CID 118009965) is 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is Cc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c(C(C)C)cc1Cl.
What is the InChIKey of 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is LDSGPKNGSZEIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3S/c1-13(2)18-10-19(23)14(3)8-21(18)30-20-6-5-17(9-15(20)11-25)31(28,29)27-22-7-4-16(24)12-26-22/h4-10,12-13H,1-3H3,(H,26,27).
What are the key properties of 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 459.93 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 118009965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).