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

C26H23FN2O2S — CID 53326315

IUPAC2-(4-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(S(C)=O)c(-c2ccc(F)cc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C26H23FN2O2S/c1-3-21(17-9-5-4-6-10-17)29-26(30)23-20-11-7-8-12-22(20)28-24(25(23)32(2)31)18-13-15-19(27)16-14-18/h4-16,21H,3H2,1-2H3,(H,29,30)/t21-,32?/m0/s1
InChIKeyIOYHGYBXRSVPKS-GIFGLUKTSA-N
MW446.55 g/mol
LogP5.66
Rot. Bonds6

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

2-(4-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (PubChem CID 53326315) has the molecular formula C26H23FN2O2S and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
PubChem CID53326315
Molecular FormulaC26H23FN2O2S
Molecular Weight446.55 g/mol
Exact Mass446.15
IUPAC Name2-(4-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(S(C)=O)c(-c2ccc(F)cc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C26H23FN2O2S/c1-3-21(17-9-5-4-6-10-17)29-26(30)23-20-11-7-8-12-22(20)28-24(25(23)32(2)31)18-13-15-19(27)16-14-18/h4-16,21H,3H2,1-2H3,(H,29,30)/t21-,32?/m0/s1
InChIKeyIOYHGYBXRSVPKS-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

Pavinetant
CID 23649245
SB 222200
CID 6604009
Gsk 172981
CID 25195091
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(E)-N-isopropyl-2-(4-(methylsulfonyl)phenyl)-3-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)acrylamide
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CID 21865627
3-Amino-2-phenyl-quinoline-4-carboxylic acid ((R)-1-phenyl-propyl)-amide
CID 44266459
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
CID 71767252
N-(3-methylbutyl)-2-thien-2-ylquinoline-4-carboxamide
CID 4227699

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (CID 53326315) is 2-(4-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is CC[C@H](NC(=O)c1c(S(C)=O)c(-c2ccc(F)cc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The InChIKey is IOYHGYBXRSVPKS-GIFGLUKTSA-N. The full InChI is InChI=1S/C26H23FN2O2S/c1-3-21(17-9-5-4-6-10-17)29-26(30)23-20-11-7-8-12-22(20)28-24(25(23)32(2)31)18-13-15-19(27)16-14-18/h4-16,21H,3H2,1-2H3,(H,29,30)/t21-,32?/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
2-(4-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-(4-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is sourced from PubChem (CID 53326315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).