N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate

C22H21F3N2O4S — CID 158722777

IUPACN-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate
SMILESO.O=C(CCc1cccnc1)Cc1ccc(NS(=O)c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C22H19F3N2O3S.H2O/c23-22(24,25)30-20-5-1-2-6-21(20)31(29)27-18-10-7-16(8-11-18)14-19(28)12-9-17-4-3-13-26-15-17;/h1-8,10-11,13,15,27H,9,12,14H2;1H2
InChIKeyHWMKYLYAEHFSQK-UHFFFAOYSA-N
MW466.48 g/mol
LogP4.03
Rot. Bonds9

About N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate

N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate (PubChem CID 158722777) has the molecular formula C22H21F3N2O4S and a molecular weight of 466.48 g/mol. Its IUPAC name is N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate.

Molecular Properties

Compound NameN-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate
PubChem CID158722777
Molecular FormulaC22H21F3N2O4S
Molecular Weight466.48 g/mol
Exact Mass466.12
IUPAC NameN-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate
SMILESO.O=C(CCc1cccnc1)Cc1ccc(NS(=O)c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C22H19F3N2O3S.H2O/c23-22(24,25)30-20-5-1-2-6-21(20)31(29)27-18-10-7-16(8-11-18)14-19(28)12-9-17-4-3-13-26-15-17;/h1-8,10-11,13,15,27H,9,12,14H2;1H2
InChIKeyHWMKYLYAEHFSQK-UHFFFAOYSA-N
XLogP4.03
TPSA99.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate
CID 158306733
3-bromo-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide;hydrate
CID 160710505
3-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide
CID 160666962
3-pyridin-3-yl-1-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 105094623
1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147934548
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]methanesulfonamide
CID 158830011
1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147492426
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-1-phenylmethanesulfonamide
CID 147985975
1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 160725556
4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one
CID 161445651
1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 159913920
1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 157283827

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate?
The IUPAC name of N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate (CID 158722777) is N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate.
What is the SMILES notation for N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate?
The canonical SMILES for N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate is O.O=C(CCc1cccnc1)Cc1ccc(NS(=O)c2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate?
The InChIKey is HWMKYLYAEHFSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3S.H2O/c23-22(24,25)30-20-5-1-2-6-21(20)31(29)27-18-10-7-16(8-11-18)14-19(28)12-9-17-4-3-13-26-15-17;/h1-8,10-11,13,15,27H,9,12,14H2;1H2.
What are the key properties of N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate?
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate has a molecular weight of 466.48 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate is sourced from PubChem (CID 158722777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).