[(2S,7S,9aS)-7-(2-chlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 4-methylbenzenesulfonate

C22H26ClNO3S — CID 88748982

IUPAC[(2S,7S,9aS)-7-(2-chlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CCN3C[C@H](c4ccccc4Cl)CC[C@H]3C2)cc1
InChIInChI=1S/C22H26ClNO3S/c1-16-6-10-20(11-7-16)28(25,26)27-19-12-13-24-15-17(8-9-18(24)14-19)21-4-2-3-5-22(21)23/h2-7,10-11,17-19H,8-9,12-15H2,1H3/t17-,18+,19+/m1/s1
InChIKeyUBSSFCNKVYPOJV-QYZOEREBSA-N
MW419.97 g/mol
LogP4.76
Rot. Bonds4

About [(2S,7S,9aS)-7-(2-chlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 4-methylbenzenesulfonate

[(2S,7S,9aS)-7-(2-chlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 4-methylbenzenesulfonate (PubChem CID 88748982) has the molecular formula C22H26ClNO3S and a molecular weight of 419.97 g/mol. Its IUPAC name is [(2S,7S,9aS)-7-(2-chlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,7S,9aS)-7-(2-chlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 4-methylbenzenesulfonate
PubChem CID88748982
Molecular FormulaC22H26ClNO3S
Molecular Weight419.97 g/mol
Exact Mass419.13
IUPAC Name[(2S,7S,9aS)-7-(2-chlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CCN3C[C@H](c4ccccc4Cl)CC[C@H]3C2)cc1
InChIInChI=1S/C22H26ClNO3S/c1-16-6-10-20(11-7-16)28(25,26)27-19-12-13-24-15-17(8-9-18(24)14-19)21-4-2-3-5-22(21)23/h2-7,10-11,17-19H,8-9,12-15H2,1H3/t17-,18+,19+/m1/s1
InChIKeyUBSSFCNKVYPOJV-QYZOEREBSA-N
XLogP4.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.97
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,7S,9aS)-7-(2-chlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,7S,9aS)-7-(2-chlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 4-methylbenzenesulfonate (CID 88748982) is [(2S,7S,9aS)-7-(2-chlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,7S,9aS)-7-(2-chlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,7S,9aS)-7-(2-chlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CCN3C[C@H](c4ccccc4Cl)CC[C@H]3C2)cc1.
What is the InChIKey of [(2S,7S,9aS)-7-(2-chlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 4-methylbenzenesulfonate?
The InChIKey is UBSSFCNKVYPOJV-QYZOEREBSA-N. The full InChI is InChI=1S/C22H26ClNO3S/c1-16-6-10-20(11-7-16)28(25,26)27-19-12-13-24-15-17(8-9-18(24)14-19)21-4-2-3-5-22(21)23/h2-7,10-11,17-19H,8-9,12-15H2,1H3/t17-,18+,19+/m1/s1.
What are the key properties of [(2S,7S,9aS)-7-(2-chlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 4-methylbenzenesulfonate?
[(2S,7S,9aS)-7-(2-chlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 4-methylbenzenesulfonate has a molecular weight of 419.97 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,7S,9aS)-7-(2-chlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 88748982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).