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

C24H28ClF3N2O3S — CID 11989213

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

N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-chloro-N-methylpropane-1-sulfonamide (PubChem CID 11989213) has the molecular formula C24H28ClF3N2O3S and a molecular weight of 517.01 g/mol. Its IUPAC name is N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-chloro-N-methylpropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-chloro-N-methylpropane-1-sulfonamide
• PubChem CID: 11989213
• Molecular Formula: C24H28ClF3N2O3S
• Molecular Weight: 517.01 g/mol
• Exact Mass: 516.15
• IUPAC Name: N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-chloro-N-methylpropane-1-sulfonamide
• SMILES: CN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)S(=O)(=O)CCCCl
• InChI: InChI=1S/C24H28ClF3N2O3S/c1-30(34(31,32)13-5-12-25)15-18-9-10-19-22(16-6-3-2-4-7-16)29-21-11-8-17(24(26,27)28)14-20(21)23(19)33-18/h2-4,6-8,11,14,18-19,22-23,29H,5,9-10,12-13,15H2,1H3/t18-,19+,22+,23+/m1/s1
• InChIKey: FCSPCVPSGCJQQP-FUKQBSRTSA-N
• XLogP: 5.60
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.01
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-chloro-N-methylpropane-1-sulfonamide?

The IUPAC name of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-chloro-N-methylpropane-1-sulfonamide (CID 11989213) is N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-chloro-N-methylpropane-1-sulfonamide.

What is the SMILES notation for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-chloro-N-methylpropane-1-sulfonamide?

The canonical SMILES for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-chloro-N-methylpropane-1-sulfonamide is CN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)S(=O)(=O)CCCCl.

What is the InChIKey of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-chloro-N-methylpropane-1-sulfonamide?

The InChIKey is FCSPCVPSGCJQQP-FUKQBSRTSA-N. The full InChI is InChI=1S/C24H28ClF3N2O3S/c1-30(34(31,32)13-5-12-25)15-18-9-10-19-22(16-6-3-2-4-7-16)29-21-11-8-17(24(26,27)28)14-20(21)23(19)33-18/h2-4,6-8,11,14,18-19,22-23,29H,5,9-10,12-13,15H2,1H3/t18-,19+,22+,23+/m1/s1.

What are the key properties of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-chloro-N-methylpropane-1-sulfonamide?

N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-chloro-N-methylpropane-1-sulfonamide has a molecular weight of 517.01 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-chloro-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 11989213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).