N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine-2-sulfonamide

C20H16F5N3O4S — CID 146421904

IUPACN-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCOc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2cc(C(F)(F)F)c(F)cn2)c(OC)c1
InChIInChI=1S/C20H16F5N3O4S/c1-31-13-7-6-12(16(8-13)32-2)11-28(18-5-3-4-17(22)27-18)33(29,30)19-9-14(20(23,24)25)15(21)10-26-19/h3-10H,11H2,1-2H3
InChIKeyAPUCTMXBJGUWJJ-UHFFFAOYSA-N
MW489.42 g/mol
LogP4.19
Rot. Bonds7

About N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine-2-sulfonamide

N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 146421904) has the molecular formula C20H16F5N3O4S and a molecular weight of 489.42 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine-2-sulfonamide
PubChem CID146421904
Molecular FormulaC20H16F5N3O4S
Molecular Weight489.42 g/mol
Exact Mass489.08
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCOc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2cc(C(F)(F)F)c(F)cn2)c(OC)c1
InChIInChI=1S/C20H16F5N3O4S/c1-31-13-7-6-12(16(8-13)32-2)11-28(18-5-3-4-17(22)27-18)33(29,30)19-9-14(20(23,24)25)15(21)10-26-19/h3-10H,11H2,1-2H3
InChIKeyAPUCTMXBJGUWJJ-UHFFFAOYSA-N
XLogP4.19
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 134586533
5-chloro-6-fluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide
CID 146421712
4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide
CID 177005888
4-[3-[[bis(trihydroxymethyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 177006289
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[ethyl(methyl)amino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 175352886
4-anilino-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 175352875
tert-butyl 3-[2-[2-[6-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)sulfamoyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]-3-fluoroazetidine-1-carboxylate
CID 90112267
methyl N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-oxazol-2-yl)sulfamate
CID 166885362
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-fluoro-6-(methoxymethyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134586031
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide
CID 58042347
4-amino-5-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 146524816
4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid
CID 68535595

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine-2-sulfonamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine-2-sulfonamide (CID 146421904) is N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine-2-sulfonamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine-2-sulfonamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine-2-sulfonamide is COc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2cc(C(F)(F)F)c(F)cn2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine-2-sulfonamide?
The InChIKey is APUCTMXBJGUWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O4S/c1-31-13-7-6-12(16(8-13)32-2)11-28(18-5-3-4-17(22)27-18)33(29,30)19-9-14(20(23,24)25)15(21)10-26-19/h3-10H,11H2,1-2H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine-2-sulfonamide?
N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 489.42 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 146421904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).