3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate

C28H27N3O4S — CID 158306733

IUPAC3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate
SMILESNC(=O)c1cccc(-c2ccccc2S(=O)Nc2ccc(CC(=O)CCc3cccnc3)cc2)c1.O
InChIInChI=1S/C28H25N3O3S.H2O/c29-28(33)23-7-3-6-22(18-23)26-8-1-2-9-27(26)35(34)31-24-13-10-20(11-14-24)17-25(32)15-12-21-5-4-16-30-19-21;/h1-11,13-14,16,18-19,31H,12,15,17H2,(H2,29,33);1H2
InChIKeyVSZPQCMBBQVYPP-UHFFFAOYSA-N
MW501.61 g/mol
LogP3.90
Rot. Bonds10

About 3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate

3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate (PubChem CID 158306733) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate.

Molecular Properties

Compound Name3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate
PubChem CID158306733
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Name3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate
SMILESNC(=O)c1cccc(-c2ccccc2S(=O)Nc2ccc(CC(=O)CCc3cccnc3)cc2)c1.O
InChIInChI=1S/C28H25N3O3S.H2O/c29-28(33)23-7-3-6-22(18-23)26-8-1-2-9-27(26)35(34)31-24-13-10-20(11-14-24)17-25(32)15-12-21-5-4-16-30-19-21;/h1-11,13-14,16,18-19,31H,12,15,17H2,(H2,29,33);1H2
InChIKeyVSZPQCMBBQVYPP-UHFFFAOYSA-N
XLogP3.90
TPSA133.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate
CID 158722777
3-bromo-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide;hydrate
CID 160710505
1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 160725556
N-[4-[4-(3,4-difluorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate
CID 158613562
3-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide
CID 160666962
N-[4-[4-(1H-indol-6-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate
CID 159525200
3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid
CID 149033960
N-methyl-4-(2-oxo-4-pyridin-3-ylbutyl)-N-(2-phenylphenyl)benzamide
CID 159838586
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]methanesulfonamide
CID 158830011
1-[4-[[2-[3-[(cyclopropylamino)methyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one
CID 161398911
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-1-phenylmethanesulfonamide
CID 147985975
1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147366026

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate?
The IUPAC name of 3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate (CID 158306733) is 3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate.
What is the SMILES notation for 3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate?
The canonical SMILES for 3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate is NC(=O)c1cccc(-c2ccccc2S(=O)Nc2ccc(CC(=O)CCc3cccnc3)cc2)c1.O.
What is the InChIKey of 3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate?
The InChIKey is VSZPQCMBBQVYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S.H2O/c29-28(33)23-7-3-6-22(18-23)26-8-1-2-9-27(26)35(34)31-24-13-10-20(11-14-24)17-25(32)15-12-21-5-4-16-30-19-21;/h1-11,13-14,16,18-19,31H,12,15,17H2,(H2,29,33);1H2.
What are the key properties of 3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate?
3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate has a molecular weight of 501.61 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate is sourced from PubChem (CID 158306733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).