8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)sulfonylquinoline;hydrochloride

C21H21ClFN3O2S — CID 173104948

IUPAC8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)sulfonylquinoline;hydrochloride
SMILESCl.O=S(=O)(c1ccc(F)cc1)c1cnc2c(N3CC4CNCC4C3)cccc2c1
InChIInChI=1S/C21H20FN3O2S.ClH/c22-17-4-6-18(7-5-17)28(26,27)19-8-14-2-1-3-20(21(14)24-11-19)25-12-15-9-23-10-16(15)13-25;/h1-8,11,15-16,23H,9-10,12-13H2;1H
InChIKeyNUNICWJSBADBCM-UHFFFAOYSA-N
MW433.94 g/mol
LogP3.28
Rot. Bonds3

About 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)sulfonylquinoline;hydrochloride

8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)sulfonylquinoline;hydrochloride (PubChem CID 173104948) has the molecular formula C21H21ClFN3O2S and a molecular weight of 433.94 g/mol. Its IUPAC name is 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)sulfonylquinoline;hydrochloride.

Molecular Properties

Compound Name8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)sulfonylquinoline;hydrochloride
PubChem CID173104948
Molecular FormulaC21H21ClFN3O2S
Molecular Weight433.94 g/mol
Exact Mass433.10
IUPAC Name8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)sulfonylquinoline;hydrochloride
SMILESCl.O=S(=O)(c1ccc(F)cc1)c1cnc2c(N3CC4CNCC4C3)cccc2c1
InChIInChI=1S/C21H20FN3O2S.ClH/c22-17-4-6-18(7-5-17)28(26,27)19-8-14-2-1-3-20(21(14)24-11-19)25-12-15-9-23-10-16(15)13-25;/h1-8,11,15-16,23H,9-10,12-13H2;1H
InChIKeyNUNICWJSBADBCM-UHFFFAOYSA-N
XLogP3.28
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)sulfonylquinoline;hydrochloride?
The IUPAC name of 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)sulfonylquinoline;hydrochloride (CID 173104948) is 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)sulfonylquinoline;hydrochloride.
What is the SMILES notation for 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)sulfonylquinoline;hydrochloride?
The canonical SMILES for 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)sulfonylquinoline;hydrochloride is Cl.O=S(=O)(c1ccc(F)cc1)c1cnc2c(N3CC4CNCC4C3)cccc2c1.
What is the InChIKey of 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)sulfonylquinoline;hydrochloride?
The InChIKey is NUNICWJSBADBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S.ClH/c22-17-4-6-18(7-5-17)28(26,27)19-8-14-2-1-3-20(21(14)24-11-19)25-12-15-9-23-10-16(15)13-25;/h1-8,11,15-16,23H,9-10,12-13H2;1H.
What are the key properties of 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)sulfonylquinoline;hydrochloride?
8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)sulfonylquinoline;hydrochloride has a molecular weight of 433.94 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)sulfonylquinoline;hydrochloride is sourced from PubChem (CID 173104948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).