2-(3-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

C26H23FN2O2S — CID 53317131

IUPAC2-(3-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(S(C)=O)c(-c2cccc(F)c2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C26H23FN2O2S/c1-3-21(17-10-5-4-6-11-17)29-26(30)23-20-14-7-8-15-22(20)28-24(25(23)32(2)31)18-12-9-13-19(27)16-18/h4-16,21H,3H2,1-2H3,(H,29,30)/t21-,32?/m0/s1
InChIKeyNPKZRAKVLIOXGJ-GIFGLUKTSA-N
MW446.55 g/mol
LogP5.66
Rot. Bonds6

About 2-(3-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

2-(3-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (PubChem CID 53317131) has the molecular formula C26H23FN2O2S and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
PubChem CID53317131
Molecular FormulaC26H23FN2O2S
Molecular Weight446.55 g/mol
Exact Mass446.15
IUPAC Name2-(3-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(S(C)=O)c(-c2cccc(F)c2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C26H23FN2O2S/c1-3-21(17-10-5-4-6-11-17)29-26(30)23-20-14-7-8-15-22(20)28-24(25(23)32(2)31)18-12-9-13-19(27)16-18/h4-16,21H,3H2,1-2H3,(H,29,30)/t21-,32?/m0/s1
InChIKeyNPKZRAKVLIOXGJ-GIFGLUKTSA-N
XLogP5.66
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylsulfinyl-2-phenyl-N-[(1S)-1-pyridin-3-ylpropyl]quinoline-4-carboxamide
CID 53320156
8-methyl-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 53322796
2-(3-fluorophenyl)-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 11646686
N-[1-(3-fluorophenyl)propyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide
CID 23649190
3-amino-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 10762413
2-phenyl-N-[(1S)-1-phenylpropyl]-3-(tritritiomethoxy)quinoline-4-carboxamide
CID 25261797
3-(ethylsulfonylamino)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 23649246
3-[[2-(dimethylamino)acetyl]amino]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 10600296
3-hydroxy-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;3-hydroxy-2-phenylquinoline-4-carboxylic acid;1-phenylpropan-1-amine
CID 158520484
[4-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate
CID 15604882
3-hydroxy-7-methoxy-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 127048298
3-[2-[(2-amino-2-phenylacetyl)amino]ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 54177053

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The IUPAC name of 2-(3-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (CID 53317131) is 2-(3-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(3-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(3-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is CC[C@H](NC(=O)c1c(S(C)=O)c(-c2cccc(F)c2)nc2ccccc12)c1ccccc1.
What is the InChIKey of 2-(3-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The InChIKey is NPKZRAKVLIOXGJ-GIFGLUKTSA-N. The full InChI is InChI=1S/C26H23FN2O2S/c1-3-21(17-10-5-4-6-11-17)29-26(30)23-20-14-7-8-15-22(20)28-24(25(23)32(2)31)18-12-9-13-19(27)16-18/h4-16,21H,3H2,1-2H3,(H,29,30)/t21-,32?/m0/s1.
What are the key properties of 2-(3-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
2-(3-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is sourced from PubChem (CID 53317131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).