N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-(dimethylamino)ethanesulfonamide

C23H29ClFN3O3S — CID 46881712

IUPACN-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-(dimethylamino)ethanesulfonamide
SMILESCN(C)CCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1
InChIInChI=1S/C23H29ClFN3O3S/c1-28(2)10-11-32(29,30)26-14-17-8-9-18-21(15-6-4-3-5-7-15)27-22-19(23(18)31-17)12-16(24)13-20(22)25/h3-7,12-13,17-18,21,23,26-27H,8-11,14H2,1-2H3/t17-,18+,21+,23+/m1/s1
InChIKeyXNXPMZDKAOHHSM-GPFNJZLUSA-N
MW482.02 g/mol
LogP3.96
Rot. Bonds7

About N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-(dimethylamino)ethanesulfonamide

N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-(dimethylamino)ethanesulfonamide (PubChem CID 46881712) has the molecular formula C23H29ClFN3O3S and a molecular weight of 482.02 g/mol. Its IUPAC name is N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-(dimethylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-(dimethylamino)ethanesulfonamide
PubChem CID46881712
Molecular FormulaC23H29ClFN3O3S
Molecular Weight482.02 g/mol
Exact Mass481.16
IUPAC NameN-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-(dimethylamino)ethanesulfonamide
SMILESCN(C)CCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1
InChIInChI=1S/C23H29ClFN3O3S/c1-28(2)10-11-32(29,30)26-14-17-8-9-18-21(15-6-4-3-5-7-15)27-22-19(23(18)31-17)12-16(24)13-20(22)25/h3-7,12-13,17-18,21,23,26-27H,8-11,14H2,1-2H3/t17-,18+,21+,23+/m1/s1
InChIKeyXNXPMZDKAOHHSM-GPFNJZLUSA-N
XLogP3.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.02
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-(dimethylamino)ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-(dimethylamino)ethanesulfonamide?
The IUPAC name of N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-(dimethylamino)ethanesulfonamide (CID 46881712) is N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-(dimethylamino)ethanesulfonamide.
What is the SMILES notation for N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-(dimethylamino)ethanesulfonamide?
The canonical SMILES for N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-(dimethylamino)ethanesulfonamide is CN(C)CCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1.
What is the InChIKey of N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-(dimethylamino)ethanesulfonamide?
The InChIKey is XNXPMZDKAOHHSM-GPFNJZLUSA-N. The full InChI is InChI=1S/C23H29ClFN3O3S/c1-28(2)10-11-32(29,30)26-14-17-8-9-18-21(15-6-4-3-5-7-15)27-22-19(23(18)31-17)12-16(24)13-20(22)25/h3-7,12-13,17-18,21,23,26-27H,8-11,14H2,1-2H3/t17-,18+,21+,23+/m1/s1.
What are the key properties of N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-(dimethylamino)ethanesulfonamide?
N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-(dimethylamino)ethanesulfonamide has a molecular weight of 482.02 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-(dimethylamino)ethanesulfonamide is sourced from PubChem (CID 46881712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).