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

C18H9F4N3O3S — CID 118009963

IUPAC3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2,4,5-trifluorophenoxy)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cc(F)c(F)cc1F
InChIInChI=1S/C18H9F4N3O3S/c19-11-1-4-18(24-9-11)25-29(26,27)12-2-3-16(10(5-12)8-23)28-17-7-14(21)13(20)6-15(17)22/h1-7,9H,(H,24,25)
InChIKeyRWLAXMNDSSTCOU-UHFFFAOYSA-N
MW423.35 g/mol
LogP4.10
Rot. Bonds5

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

3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2,4,5-trifluorophenoxy)benzenesulfonamide (PubChem CID 118009963) has the molecular formula C18H9F4N3O3S and a molecular weight of 423.35 g/mol. Its IUPAC name is 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2,4,5-trifluorophenoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2,4,5-trifluorophenoxy)benzenesulfonamide
PubChem CID118009963
Molecular FormulaC18H9F4N3O3S
Molecular Weight423.35 g/mol
Exact Mass423.03
IUPAC Name3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2,4,5-trifluorophenoxy)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cc(F)c(F)cc1F
InChIInChI=1S/C18H9F4N3O3S/c19-11-1-4-18(24-9-11)25-29(26,27)12-2-3-16(10(5-12)8-23)28-17-7-14(21)13(20)6-15(17)22/h1-7,9H,(H,24,25)
InChIKeyRWLAXMNDSSTCOU-UHFFFAOYSA-N
XLogP4.10
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2,4,5-trifluorophenoxy)benzenesulfonamide with MolForge

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Related Compounds

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
3-cyano-4-(2,3-difluoro-4-methylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009961
3-cyano-4-(2-cyanophenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide;formic acid
CID 86291972
3-cyano-4-(2,5-dimethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009981
3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 86292161
3-cyano-4-(3-ethoxyphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009967
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-(3-propan-2-ylphenoxy)benzenesulfonamide
CID 118009915
3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 71720610
3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide
CID 71716914
N-(5-bromo-2-pyridinyl)-3-cyano-4-fluorobenzenesulfonamide
CID 63289103

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2,4,5-trifluorophenoxy)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2,4,5-trifluorophenoxy)benzenesulfonamide (CID 118009963) is 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2,4,5-trifluorophenoxy)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2,4,5-trifluorophenoxy)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2,4,5-trifluorophenoxy)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cc(F)c(F)cc1F.
What is the InChIKey of 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2,4,5-trifluorophenoxy)benzenesulfonamide?
The InChIKey is RWLAXMNDSSTCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F4N3O3S/c19-11-1-4-18(24-9-11)25-29(26,27)12-2-3-16(10(5-12)8-23)28-17-7-14(21)13(20)6-15(17)22/h1-7,9H,(H,24,25).
What are the key properties of 3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2,4,5-trifluorophenoxy)benzenesulfonamide?
3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2,4,5-trifluorophenoxy)benzenesulfonamide has a molecular weight of 423.35 g/mol, XLogP of 4.10, 5 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-(2,4,5-trifluorophenoxy)benzenesulfonamide is sourced from PubChem (CID 118009963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).