3-chloro-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propane-1-sulfonamide

C22H24ClF3N2O3S — CID 11989794

IUPAC3-chloro-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1
InChIInChI=1S/C22H24ClF3N2O3S/c23-9-4-10-32(29,30)28-16-12-18-20(14-5-2-1-3-6-14)27-19-8-7-15(22(24,25)26)11-17(19)21(18)31-13-16/h1-3,5-8,11,16,18,20-21,27-28H,4,9-10,12-13H2
InChIKeyNCFSXTIQCLGRCA-UHFFFAOYSA-N
MW488.96 g/mol
LogP4.87
Rot. Bonds6

About 3-chloro-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propane-1-sulfonamide

3-chloro-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propane-1-sulfonamide (PubChem CID 11989794) has the molecular formula C22H24ClF3N2O3S and a molecular weight of 488.96 g/mol. Its IUPAC name is 3-chloro-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propane-1-sulfonamide
PubChem CID11989794
Molecular FormulaC22H24ClF3N2O3S
Molecular Weight488.96 g/mol
Exact Mass488.11
IUPAC Name3-chloro-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1
InChIInChI=1S/C22H24ClF3N2O3S/c23-9-4-10-32(29,30)28-16-12-18-20(14-5-2-1-3-6-14)27-19-8-7-15(22(24,25)26)11-17(19)21(18)31-13-16/h1-3,5-8,11,16,18,20-21,27-28H,4,9-10,12-13H2
InChIKeyNCFSXTIQCLGRCA-UHFFFAOYSA-N
XLogP4.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.96
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propane-1-sulfonamide (CID 11989794) is 3-chloro-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propane-1-sulfonamide is O=S(=O)(CCCCl)NC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1.
What is the InChIKey of 3-chloro-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propane-1-sulfonamide?
The InChIKey is NCFSXTIQCLGRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O3S/c23-9-4-10-32(29,30)28-16-12-18-20(14-5-2-1-3-6-14)27-19-8-7-15(22(24,25)26)11-17(19)21(18)31-13-16/h1-3,5-8,11,16,18,20-21,27-28H,4,9-10,12-13H2.
What are the key properties of 3-chloro-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propane-1-sulfonamide?
3-chloro-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propane-1-sulfonamide has a molecular weight of 488.96 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propane-1-sulfonamide is sourced from PubChem (CID 11989794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).