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

C21H21BrN2O3S — CID 160710505

IUPAC3-bromo-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide;hydrate
SMILESO.O=C(CCc1cccnc1)Cc1ccc(NS(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C21H19BrN2O2S.H2O/c22-18-4-1-5-21(14-18)27(26)24-19-9-6-16(7-10-19)13-20(25)11-8-17-3-2-12-23-15-17;/h1-7,9-10,12,14-15,24H,8,11,13H2;1H2
InChIKeyLSBJUZITEVZHAR-UHFFFAOYSA-N
MW461.38 g/mol
LogP3.90
Rot. Bonds8

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

3-bromo-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide;hydrate (PubChem CID 160710505) has the molecular formula C21H21BrN2O3S and a molecular weight of 461.38 g/mol. Its IUPAC name is 3-bromo-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide;hydrate.

Molecular Properties

Compound Name3-bromo-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide;hydrate
PubChem CID160710505
Molecular FormulaC21H21BrN2O3S
Molecular Weight461.38 g/mol
Exact Mass460.05
IUPAC Name3-bromo-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide;hydrate
SMILESO.O=C(CCc1cccnc1)Cc1ccc(NS(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C21H19BrN2O2S.H2O/c22-18-4-1-5-21(14-18)27(26)24-19-9-6-16(7-10-19)13-20(25)11-8-17-3-2-12-23-15-17;/h1-7,9-10,12,14-15,24H,8,11,13H2;1H2
InChIKeyLSBJUZITEVZHAR-UHFFFAOYSA-N
XLogP3.90
TPSA90.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide
CID 160666962
3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate
CID 158306733
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate
CID 158722777
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]methanesulfonamide
CID 158830011
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-1-phenylmethanesulfonamide
CID 147985975
1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
CID 105083823
4-(3-bromophenoxy)-1-pyridin-3-ylbutan-2-one
CID 55086755
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-pyridin-3-yl-4-pyridin-4-ylbutan-2-one
CID 105127753
4-(3-aminophenyl)-1-pyridin-3-ylbutan-2-one
CID 116603391
4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 105086241

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide;hydrate?
The IUPAC name of 3-bromo-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide;hydrate (CID 160710505) is 3-bromo-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide;hydrate.
What is the SMILES notation for 3-bromo-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide;hydrate?
The canonical SMILES for 3-bromo-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide;hydrate is O.O=C(CCc1cccnc1)Cc1ccc(NS(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide;hydrate?
The InChIKey is LSBJUZITEVZHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O2S.H2O/c22-18-4-1-5-21(14-18)27(26)24-19-9-6-16(7-10-19)13-20(25)11-8-17-3-2-12-23-15-17;/h1-7,9-10,12,14-15,24H,8,11,13H2;1H2.
What are the key properties of 3-bromo-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide;hydrate?
3-bromo-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide;hydrate has a molecular weight of 461.38 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide;hydrate is sourced from PubChem (CID 160710505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).