3-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide

C22H22N2O3S — CID 160666962

IUPAC3-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide
SMILESCOc1cccc(S(=O)Nc2ccc(CC(=O)CCc3cccnc3)cc2)c1
InChIInChI=1S/C22H22N2O3S/c1-27-21-5-2-6-22(15-21)28(26)24-19-10-7-17(8-11-19)14-20(25)12-9-18-4-3-13-23-16-18/h2-8,10-11,13,15-16,24H,9,12,14H2,1H3
InChIKeyRMKVOVKZHQWUEW-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.97
Rot. Bonds9

About 3-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide

3-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide (PubChem CID 160666962) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide.

Molecular Properties

Compound Name3-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide
PubChem CID160666962
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name3-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide
SMILESCOc1cccc(S(=O)Nc2ccc(CC(=O)CCc3cccnc3)cc2)c1
InChIInChI=1S/C22H22N2O3S/c1-27-21-5-2-6-22(15-21)28(26)24-19-10-7-17(8-11-19)14-20(25)12-9-18-4-3-13-23-16-18/h2-8,10-11,13,15-16,24H,9,12,14H2,1H3
InChIKeyRMKVOVKZHQWUEW-UHFFFAOYSA-N
XLogP3.97
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide;hydrate
CID 160710505
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate
CID 158722777
3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate
CID 158306733
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]methanesulfonamide
CID 158830011
1-(3-methoxyphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621028
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-1-phenylmethanesulfonamide
CID 147985975
5-chloro-2-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfonamide
CID 147240975
1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one
CID 105081292
1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 159913920
1-(4-chloro-3-methoxyphenyl)-3-pyridin-3-ylpropan-1-one
CID 105113721
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
CID 105083823

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide?
The IUPAC name of 3-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide (CID 160666962) is 3-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide.
What is the SMILES notation for 3-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide?
The canonical SMILES for 3-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide is COc1cccc(S(=O)Nc2ccc(CC(=O)CCc3cccnc3)cc2)c1.
What is the InChIKey of 3-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide?
The InChIKey is RMKVOVKZHQWUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-27-21-5-2-6-22(15-21)28(26)24-19-10-7-17(8-11-19)14-20(25)12-9-18-4-3-13-23-16-18/h2-8,10-11,13,15-16,24H,9,12,14H2,1H3.
What are the key properties of 3-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide?
3-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide has a molecular weight of 394.50 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide is sourced from PubChem (CID 160666962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).