8-[(1S,5S)-3-aza-6-azoniabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline;hydrochloride

C20H20ClFN3O2S+ — CID 86647687

IUPAC8-[(1S,5S)-3-aza-6-azoniabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline;hydrochloride
SMILESCl.O=S(=O)(c1cccc(F)c1)c1cnc2c(N3C[C@@H]4C[NH2+][C@@H]4C3)cccc2c1
InChIInChI=1S/C20H18FN3O2S.ClH/c21-15-4-2-5-16(8-15)27(25,26)17-7-13-3-1-6-19(20(13)23-10-17)24-11-14-9-22-18(14)12-24;/h1-8,10,14,18,22H,9,11-12H2;1H/p+1/t14-,18+;/m0./s1
InChIKeyCHEMDBZHTGNZOF-QLOBERJESA-O
MW420.92 g/mol
LogP2.01
Rot. Bonds3

About 8-[(1S,5S)-3-aza-6-azoniabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline;hydrochloride

8-[(1S,5S)-3-aza-6-azoniabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline;hydrochloride (PubChem CID 86647687) has the molecular formula C20H20ClFN3O2S+ and a molecular weight of 420.92 g/mol. Its IUPAC name is 8-[(1S,5S)-3-aza-6-azoniabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline;hydrochloride.

Molecular Properties

Compound Name8-[(1S,5S)-3-aza-6-azoniabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline;hydrochloride
PubChem CID86647687
Molecular FormulaC20H20ClFN3O2S+
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name8-[(1S,5S)-3-aza-6-azoniabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline;hydrochloride
SMILESCl.O=S(=O)(c1cccc(F)c1)c1cnc2c(N3C[C@@H]4C[NH2+][C@@H]4C3)cccc2c1
InChIInChI=1S/C20H18FN3O2S.ClH/c21-15-4-2-5-16(8-15)27(25,26)17-7-13-3-1-6-19(20(13)23-10-17)24-11-14-9-22-18(14)12-24;/h1-8,10,14,18,22H,9,11-12H2;1H/p+1/t14-,18+;/m0./s1
InChIKeyCHEMDBZHTGNZOF-QLOBERJESA-O
XLogP2.01
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-[(1S,5S)-3-aza-6-azoniabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline;hydrochloride with MolForge

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Related Compounds

8-[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline
CID 68727214
8-[(1R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline
CID 118936589
8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)sulfonylquinoline;hydrochloride
CID 173104948
3-(4-fluorophenyl)sulfonyl-8-(3-methylpiperazin-1-yl)quinoline
CID 10309460
3-(3-fluorophenyl)sulfonylquinolin-8-amine
CID 67314085
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
8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylquinoline
CID 25196622
1-[3-(3-methoxyphenyl)sulfonylquinolin-8-yl]azetidin-3-ol
CID 130404400
(3R)-1-[3-(benzenesulfonyl)quinolin-8-yl]piperidin-3-ol
CID 130404380
(3S)-1-[3-(benzenesulfonyl)quinolin-8-yl]piperidin-3-ol
CID 130404376
(3S)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]piperidin-3-ol
CID 130404359
3-(benzenesulfonyl)-8-piperazin-1-ylquinoline
CID 11256720

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,5S)-3-aza-6-azoniabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline;hydrochloride?
The IUPAC name of 8-[(1S,5S)-3-aza-6-azoniabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline;hydrochloride (CID 86647687) is 8-[(1S,5S)-3-aza-6-azoniabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline;hydrochloride.
What is the SMILES notation for 8-[(1S,5S)-3-aza-6-azoniabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline;hydrochloride?
The canonical SMILES for 8-[(1S,5S)-3-aza-6-azoniabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline;hydrochloride is Cl.O=S(=O)(c1cccc(F)c1)c1cnc2c(N3C[C@@H]4C[NH2+][C@@H]4C3)cccc2c1.
What is the InChIKey of 8-[(1S,5S)-3-aza-6-azoniabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline;hydrochloride?
The InChIKey is CHEMDBZHTGNZOF-QLOBERJESA-O. The full InChI is InChI=1S/C20H18FN3O2S.ClH/c21-15-4-2-5-16(8-15)27(25,26)17-7-13-3-1-6-19(20(13)23-10-17)24-11-14-9-22-18(14)12-24;/h1-8,10,14,18,22H,9,11-12H2;1H/p+1/t14-,18+;/m0./s1.
What are the key properties of 8-[(1S,5S)-3-aza-6-azoniabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline;hydrochloride?
8-[(1S,5S)-3-aza-6-azoniabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline;hydrochloride has a molecular weight of 420.92 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,5S)-3-aza-6-azoniabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline;hydrochloride is sourced from PubChem (CID 86647687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).