4-[6-fluoro-3-(thiomorpholine-4-carbonyl)quinolin-4-yl]sulfonylbenzonitrile

C21H16FN3O3S2 — CID 46274940

IUPAC4-[6-fluoro-3-(thiomorpholine-4-carbonyl)quinolin-4-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1
InChIInChI=1S/C21H16FN3O3S2/c22-15-3-6-19-17(11-15)20(30(27,28)16-4-1-14(12-23)2-5-16)18(13-24-19)21(26)25-7-9-29-10-8-25/h1-6,11,13H,7-10H2
InChIKeyRQHFFZWXAOFAIP-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.27
Rot. Bonds3

About 4-[6-fluoro-3-(thiomorpholine-4-carbonyl)quinolin-4-yl]sulfonylbenzonitrile

4-[6-fluoro-3-(thiomorpholine-4-carbonyl)quinolin-4-yl]sulfonylbenzonitrile (PubChem CID 46274940) has the molecular formula C21H16FN3O3S2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-[6-fluoro-3-(thiomorpholine-4-carbonyl)quinolin-4-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[6-fluoro-3-(thiomorpholine-4-carbonyl)quinolin-4-yl]sulfonylbenzonitrile
PubChem CID46274940
Molecular FormulaC21H16FN3O3S2
Molecular Weight441.51 g/mol
Exact Mass441.06
IUPAC Name4-[6-fluoro-3-(thiomorpholine-4-carbonyl)quinolin-4-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1
InChIInChI=1S/C21H16FN3O3S2/c22-15-3-6-19-17(11-15)20(30(27,28)16-4-1-14(12-23)2-5-16)18(13-24-19)21(26)25-7-9-29-10-8-25/h1-6,11,13H,7-10H2
InChIKeyRQHFFZWXAOFAIP-UHFFFAOYSA-N
XLogP3.27
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3,4-dimethylphenyl)sulfonyl-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone
CID 50757611
[4-(benzenesulfonyl)quinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 50757661
[6-fluoro-4-(3-fluoroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 53001564
[6-chloro-4-(3,5-dimethylphenyl)sulfonylquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 71686414
[4-(4-bromophenyl)sulfonyl-6-chloroquinolin-3-yl]-morpholin-4-ylmethanone
CID 71686404
[4-[(3-bromophenyl)methylamino]-6-fluoroquinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 71825043
(4-chloro-6-fluoroquinolin-3-yl)-morpholin-4-ylmethanone
CID 83290736
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(thiomorpholine-4-carbonyl)quinoline-6-carbonitrile
CID 70010538
4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27330153
1-[6-fluoro-3-(piperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile
CID 142581187
1-[6-fluoro-3-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581596
[6-chloro-4-(3,4-dichloroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 53052673

Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-3-(thiomorpholine-4-carbonyl)quinolin-4-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[6-fluoro-3-(thiomorpholine-4-carbonyl)quinolin-4-yl]sulfonylbenzonitrile (CID 46274940) is 4-[6-fluoro-3-(thiomorpholine-4-carbonyl)quinolin-4-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[6-fluoro-3-(thiomorpholine-4-carbonyl)quinolin-4-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[6-fluoro-3-(thiomorpholine-4-carbonyl)quinolin-4-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1.
What is the InChIKey of 4-[6-fluoro-3-(thiomorpholine-4-carbonyl)quinolin-4-yl]sulfonylbenzonitrile?
The InChIKey is RQHFFZWXAOFAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S2/c22-15-3-6-19-17(11-15)20(30(27,28)16-4-1-14(12-23)2-5-16)18(13-24-19)21(26)25-7-9-29-10-8-25/h1-6,11,13H,7-10H2.
What are the key properties of 4-[6-fluoro-3-(thiomorpholine-4-carbonyl)quinolin-4-yl]sulfonylbenzonitrile?
4-[6-fluoro-3-(thiomorpholine-4-carbonyl)quinolin-4-yl]sulfonylbenzonitrile has a molecular weight of 441.51 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-3-(thiomorpholine-4-carbonyl)quinolin-4-yl]sulfonylbenzonitrile is sourced from PubChem (CID 46274940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).