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-chloropropane-1-sulfonamide

C23H26ClF3N2O3S — CID 11988966

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-chloropropane-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-chloropropane-1-sulfonamide (PubChem CID 11988966) has the molecular formula C23H26ClF3N2O3S and a molecular weight of 502.99 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-chloropropane-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-chloropropane-1-sulfonamide
• PubChem CID: 11988966
• Molecular Formula: C23H26ClF3N2O3S
• Molecular Weight: 502.99 g/mol
• Exact Mass: 502.13
• 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-chloropropane-1-sulfonamide
• SMILES: O=S(=O)(CCCCl)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
• InChI: InChI=1S/C23H26ClF3N2O3S/c24-11-4-12-33(30,31)28-14-17-8-9-18-21(15-5-2-1-3-6-15)29-20-10-7-16(23(25,26)27)13-19(20)22(18)32-17/h1-3,5-7,10,13,17-18,21-22,28-29H,4,8-9,11-12,14H2/t17-,18+,21+,22+/m1/s1
• InChIKey: FKOAXPZYXONRMD-KSCDAYEDSA-N
• XLogP: 5.26
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.99
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
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-chloropropane-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-chloropropane-1-sulfonamide (CID 11988966) 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-chloropropane-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-chloropropane-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-chloropropane-1-sulfonamide is O=S(=O)(CCCCl)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.

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-chloropropane-1-sulfonamide?

The InChIKey is FKOAXPZYXONRMD-KSCDAYEDSA-N. The full InChI is InChI=1S/C23H26ClF3N2O3S/c24-11-4-12-33(30,31)28-14-17-8-9-18-21(15-5-2-1-3-6-15)29-20-10-7-16(23(25,26)27)13-19(20)22(18)32-17/h1-3,5-7,10,13,17-18,21-22,28-29H,4,8-9,11-12,14H2/t17-,18+,21+,22+/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-chloropropane-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-chloropropane-1-sulfonamide has a molecular weight of 502.99 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 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-chloropropane-1-sulfonamide is sourced from PubChem (CID 11988966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).