1-[3-[3-(difluoromethoxy)phenyl]sulfonylquinolin-8-yl]piperidine-4-carboxylic acid

C22H20F2N2O5S — CID 130404336

IUPAC1-[3-[3-(difluoromethoxy)phenyl]sulfonylquinolin-8-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cccc3cc(S(=O)(=O)c4cccc(OC(F)F)c4)cnc23)CC1
InChIInChI=1S/C22H20F2N2O5S/c23-22(24)31-16-4-2-5-17(12-16)32(29,30)18-11-15-3-1-6-19(20(15)25-13-18)26-9-7-14(8-10-26)21(27)28/h1-6,11-14,22H,7-10H2,(H,27,28)
InChIKeyQXZNTUCMWQUAIM-UHFFFAOYSA-N
MW462.47 g/mol
LogP3.97
Rot. Bonds6

About 1-[3-[3-(difluoromethoxy)phenyl]sulfonylquinolin-8-yl]piperidine-4-carboxylic acid

1-[3-[3-(difluoromethoxy)phenyl]sulfonylquinolin-8-yl]piperidine-4-carboxylic acid (PubChem CID 130404336) has the molecular formula C22H20F2N2O5S and a molecular weight of 462.47 g/mol. Its IUPAC name is 1-[3-[3-(difluoromethoxy)phenyl]sulfonylquinolin-8-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(difluoromethoxy)phenyl]sulfonylquinolin-8-yl]piperidine-4-carboxylic acid
PubChem CID130404336
Molecular FormulaC22H20F2N2O5S
Molecular Weight462.47 g/mol
Exact Mass462.11
IUPAC Name1-[3-[3-(difluoromethoxy)phenyl]sulfonylquinolin-8-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cccc3cc(S(=O)(=O)c4cccc(OC(F)F)c4)cnc23)CC1
InChIInChI=1S/C22H20F2N2O5S/c23-22(24)31-16-4-2-5-17(12-16)32(29,30)18-11-15-3-1-6-19(20(15)25-13-18)26-9-7-14(8-10-26)21(27)28/h1-6,11-14,22H,7-10H2,(H,27,28)
InChIKeyQXZNTUCMWQUAIM-UHFFFAOYSA-N
XLogP3.97
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(3-methoxyphenyl)sulfonylquinolin-8-yl]azetidin-3-ol
CID 130404400
3-(benzenesulfonyl)-8-piperazin-1-ylquinoline
CID 11256720
(3R)-1-[3-(benzenesulfonyl)quinolin-8-yl]piperidin-3-ol
CID 130404380
(3S)-1-[3-(benzenesulfonyl)quinolin-8-yl]piperidin-3-ol
CID 130404376
2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole
CID 68728197
2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid
CID 118936740
tert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68728985
3-(4-fluorophenyl)sulfonyl-8-(3-methylpiperazin-1-yl)quinoline
CID 10309460
[4-[3-(benzenesulfonyl)quinolin-8-yl]piperazin-1-yl]-(5-methoxy-1H-indol-3-yl)methanone
CID 171684708
8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)sulfonylquinoline;hydrochloride
CID 173104948
8-[(1R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline
CID 118936589
8-[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline
CID 68727214

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(difluoromethoxy)phenyl]sulfonylquinolin-8-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[3-(difluoromethoxy)phenyl]sulfonylquinolin-8-yl]piperidine-4-carboxylic acid (CID 130404336) is 1-[3-[3-(difluoromethoxy)phenyl]sulfonylquinolin-8-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(difluoromethoxy)phenyl]sulfonylquinolin-8-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[3-(difluoromethoxy)phenyl]sulfonylquinolin-8-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2cccc3cc(S(=O)(=O)c4cccc(OC(F)F)c4)cnc23)CC1.
What is the InChIKey of 1-[3-[3-(difluoromethoxy)phenyl]sulfonylquinolin-8-yl]piperidine-4-carboxylic acid?
The InChIKey is QXZNTUCMWQUAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O5S/c23-22(24)31-16-4-2-5-17(12-16)32(29,30)18-11-15-3-1-6-19(20(15)25-13-18)26-9-7-14(8-10-26)21(27)28/h1-6,11-14,22H,7-10H2,(H,27,28).
What are the key properties of 1-[3-[3-(difluoromethoxy)phenyl]sulfonylquinolin-8-yl]piperidine-4-carboxylic acid?
1-[3-[3-(difluoromethoxy)phenyl]sulfonylquinolin-8-yl]piperidine-4-carboxylic acid has a molecular weight of 462.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(difluoromethoxy)phenyl]sulfonylquinolin-8-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 130404336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).