N-[5-[cyclopropyl(methoxy)methyl]-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide

C18H18F4N2O3S — CID 68841119

IUPACN-[5-[cyclopropyl(methoxy)methyl]-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
SMILESCOC(c1ccc(NS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)nc1C)C1CC1
InChIInChI=1S/C18H18F4N2O3S/c1-10-13(17(27-2)11-3-4-11)6-8-16(23-10)24-28(25,26)12-5-7-15(19)14(9-12)18(20,21)22/h5-9,11,17H,3-4H2,1-2H3,(H,23,24)
InChIKeyCHZFRUFIBNGQKB-UHFFFAOYSA-N
MW418.41 g/mol
LogP4.45
Rot. Bonds6

About N-[5-[cyclopropyl(methoxy)methyl]-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide

N-[5-[cyclopropyl(methoxy)methyl]-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 68841119) has the molecular formula C18H18F4N2O3S and a molecular weight of 418.41 g/mol. Its IUPAC name is N-[5-[cyclopropyl(methoxy)methyl]-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[cyclopropyl(methoxy)methyl]-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
PubChem CID68841119
Molecular FormulaC18H18F4N2O3S
Molecular Weight418.41 g/mol
Exact Mass418.10
IUPAC NameN-[5-[cyclopropyl(methoxy)methyl]-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
SMILESCOC(c1ccc(NS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)nc1C)C1CC1
InChIInChI=1S/C18H18F4N2O3S/c1-10-13(17(27-2)11-3-4-11)6-8-16(23-10)24-28(25,26)12-5-7-15(19)14(9-12)18(20,21)22/h5-9,11,17H,3-4H2,1-2H3,(H,23,24)
InChIKeyCHZFRUFIBNGQKB-UHFFFAOYSA-N
XLogP4.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[cyclopropyl(methoxy)methyl]-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-[cyclopropyl(methoxy)methyl]-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide (CID 68841119) is N-[5-[cyclopropyl(methoxy)methyl]-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-[cyclopropyl(methoxy)methyl]-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-[cyclopropyl(methoxy)methyl]-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide is COC(c1ccc(NS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)nc1C)C1CC1.
What is the InChIKey of N-[5-[cyclopropyl(methoxy)methyl]-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CHZFRUFIBNGQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N2O3S/c1-10-13(17(27-2)11-3-4-11)6-8-16(23-10)24-28(25,26)12-5-7-15(19)14(9-12)18(20,21)22/h5-9,11,17H,3-4H2,1-2H3,(H,23,24).
What are the key properties of N-[5-[cyclopropyl(methoxy)methyl]-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
N-[5-[cyclopropyl(methoxy)methyl]-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 418.41 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[cyclopropyl(methoxy)methyl]-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 68841119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).