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

C23H26ClF3N2O3S — CID 11989467

IUPAC3-chloro-N-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NCC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1
InChIInChI=1S/C23H26ClF3N2O3S/c24-9-4-10-33(30,31)28-13-15-11-19-21(16-5-2-1-3-6-16)29-20-8-7-17(23(25,26)27)12-18(20)22(19)32-14-15/h1-3,5-8,12,15,19,21-22,28-29H,4,9-11,13-14H2
InChIKeyXAAUKFYBDYWBIH-UHFFFAOYSA-N
MW502.99 g/mol
LogP5.11
Rot. Bonds7

About 3-chloro-N-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]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]methyl]propane-1-sulfonamide (PubChem CID 11989467) has the molecular formula C23H26ClF3N2O3S and a molecular weight of 502.99 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]methyl]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]methyl]propane-1-sulfonamide
PubChem CID11989467
Molecular FormulaC23H26ClF3N2O3S
Molecular Weight502.99 g/mol
Exact Mass502.13
IUPAC Name3-chloro-N-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NCC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1
InChIInChI=1S/C23H26ClF3N2O3S/c24-9-4-10-33(30,31)28-13-15-11-19-21(16-5-2-1-3-6-16)29-20-8-7-17(23(25,26)27)12-18(20)22(19)32-14-15/h1-3,5-8,12,15,19,21-22,28-29H,4,9-11,13-14H2
InChIKeyXAAUKFYBDYWBIH-UHFFFAOYSA-N
XLogP5.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.99
LogP ≤ 55.11
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]methyl]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]methyl]propane-1-sulfonamide (CID 11989467) is 3-chloro-N-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]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]methyl]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]methyl]propane-1-sulfonamide is O=S(=O)(CCCCl)NCC1COC2c3cc(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]methyl]propane-1-sulfonamide?
The InChIKey is XAAUKFYBDYWBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O3S/c24-9-4-10-33(30,31)28-13-15-11-19-21(16-5-2-1-3-6-16)29-20-8-7-17(23(25,26)27)12-18(20)22(19)32-14-15/h1-3,5-8,12,15,19,21-22,28-29H,4,9-11,13-14H2.
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]methyl]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]methyl]propane-1-sulfonamide has a molecular weight of 502.99 g/mol, XLogP of 5.11, 7 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]methyl]propane-1-sulfonamide is sourced from PubChem (CID 11989467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).