3-cyano-4-(2,5-dimethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

C20H16FN3O3S — CID 118009981

IUPAC3-cyano-4-(2,5-dimethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCc1ccc(C)c(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1
InChIInChI=1S/C20H16FN3O3S/c1-13-3-4-14(2)19(9-13)27-18-7-6-17(10-15(18)11-22)28(25,26)24-20-8-5-16(21)12-23-20/h3-10,12H,1-2H3,(H,23,24)
InChIKeyNPWRMZGYQCJQTN-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.30
Rot. Bonds5

About 3-cyano-4-(2,5-dimethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

3-cyano-4-(2,5-dimethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 118009981) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-cyano-4-(2,5-dimethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-(2,5-dimethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID118009981
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name3-cyano-4-(2,5-dimethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCc1ccc(C)c(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1
InChIInChI=1S/C20H16FN3O3S/c1-13-3-4-14(2)19(9-13)27-18-7-6-17(10-15(18)11-22)28(25,26)24-20-8-5-16(21)12-23-20/h3-10,12H,1-2H3,(H,23,24)
InChIKeyNPWRMZGYQCJQTN-UHFFFAOYSA-N
XLogP4.30
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-fluorophenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009901
3-cyano-4-(2-fluoro-5-methoxyphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009989
4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009965
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-propan-2-ylphenoxy)benzenesulfonamide
CID 118009915
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
N-(5-amino-2-pyridinyl)-4-cyano-3-methylbenzenesulfonamide
CID 106918913

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-(2,5-dimethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-(2,5-dimethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (CID 118009981) is 3-cyano-4-(2,5-dimethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-(2,5-dimethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-(2,5-dimethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is Cc1ccc(C)c(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1.
What is the InChIKey of 3-cyano-4-(2,5-dimethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is NPWRMZGYQCJQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S/c1-13-3-4-14(2)19(9-13)27-18-7-6-17(10-15(18)11-22)28(25,26)24-20-8-5-16(21)12-23-20/h3-10,12H,1-2H3,(H,23,24).
What are the key properties of 3-cyano-4-(2,5-dimethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
3-cyano-4-(2,5-dimethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 397.43 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-(2,5-dimethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 118009981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).