2-fluoro-N-[4-methylsulfanyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]benzenesulfonamide

C22H25FN2O3S2 — CID 24687651

IUPAC2-fluoro-N-[4-methylsulfanyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]benzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H25FN2O3S2/c1-29-16-13-20(24-30(27,28)21-10-6-5-9-19(21)23)22(26)25-14-11-18(12-15-25)17-7-3-2-4-8-17/h2-11,20,24H,12-16H2,1H3
InChIKeySXPXBPXCXJOILO-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.54
Rot. Bonds8

About 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]benzenesulfonamide

2-fluoro-N-[4-methylsulfanyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]benzenesulfonamide (PubChem CID 24687651) has the molecular formula C22H25FN2O3S2 and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[4-methylsulfanyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]benzenesulfonamide
PubChem CID24687651
Molecular FormulaC22H25FN2O3S2
Molecular Weight448.59 g/mol
Exact Mass448.13
IUPAC Name2-fluoro-N-[4-methylsulfanyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]benzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H25FN2O3S2/c1-29-16-13-20(24-30(27,28)21-10-6-5-9-19(21)23)22(26)25-14-11-18(12-15-25)17-7-3-2-4-8-17/h2-11,20,24H,12-16H2,1H3
InChIKeySXPXBPXCXJOILO-UHFFFAOYSA-N
XLogP3.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-2-Amino-N-((S,E)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl)pentanamide
CID 23643986
2-{benzyl[(4-fluorophenyl)sulfonyl]amino}-N-[2-(1-cyclohexen-1-yl)ethyl]acetamide
CID 2301453
3-(benzenesulfonyl)-N-[2-(dimethylamino)-2-phenylethyl]propanamide
CID 3476149
(S)-3-(4-fluorophenylsulfonyl)-N-((R,S)-1-oxo-3-phenylpropan-2-yl)thiazolidine-4-carboxamide
CID 11849207
2-[1-(4-fluorophenyl)ethylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 16283729
2-Benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16610169
1-Benzenesulfonyl-piperidine-2-carboxylic acid (3-phenyl-propyl)-amide
CID 44281103
N-[4-((S)-1-Amino-2-oxo-2-thiazolidin-3-yl-ethyl)-cyclohexyl]-2,3,4-trifluoro-benzenesulfonamide
CID 44360786
N-ethyl-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 4882836
Pyrrolidine-2-carboxamide, N-[2-(2-fluorophenyl)ethyl]-1-phenylsulfonyl-
CID 555760
(S)-2-Amino-N-((S,E)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl)propanamide
CID 10384666
1-((4-fluorophenyl)sulfonyl)-N-(4-phenylbutan-2-yl)piperidine-4-carboxamide
CID 17529295

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]benzenesulfonamide (CID 24687651) is 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]benzenesulfonamide is CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]benzenesulfonamide?
The InChIKey is SXPXBPXCXJOILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3S2/c1-29-16-13-20(24-30(27,28)21-10-6-5-9-19(21)23)22(26)25-14-11-18(12-15-25)17-7-3-2-4-8-17/h2-11,20,24H,12-16H2,1H3.
What are the key properties of 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]benzenesulfonamide?
2-fluoro-N-[4-methylsulfanyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]benzenesulfonamide has a molecular weight of 448.59 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 24687651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).