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]-N-(2-aminoethyl)-4-methylbenzenesulfonamide

C29H32F3N3O3S — CID 58956803

IUPACN-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCN)C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)cc1
InChIInChI=1S/C29H32F3N3O3S/c1-19-7-11-23(12-8-19)39(36,37)35(16-15-33)18-22-10-13-24-27(20-5-3-2-4-6-20)34-26-14-9-21(29(30,31)32)17-25(26)28(24)38-22/h2-9,11-12,14,17,22,24,27-28,34H,10,13,15-16,18,33H2,1H3/t22-,24+,27+,28+/m1/s1
InChIKeyDHAGTCCZYWNXOA-OEZPAIJMSA-N
MW559.65 g/mol
LogP5.67
Rot. Bonds7

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]-N-(2-aminoethyl)-4-methylbenzenesulfonamide

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]-N-(2-aminoethyl)-4-methylbenzenesulfonamide (PubChem CID 58956803) has the molecular formula C29H32F3N3O3S and a molecular weight of 559.65 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]-N-(2-aminoethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-methylbenzenesulfonamide
PubChem CID58956803
Molecular FormulaC29H32F3N3O3S
Molecular Weight559.65 g/mol
Exact Mass559.21
IUPAC NameN-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCN)C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)cc1
InChIInChI=1S/C29H32F3N3O3S/c1-19-7-11-23(12-8-19)39(36,37)35(16-15-33)18-22-10-13-24-27(20-5-3-2-4-6-20)34-26-14-9-21(29(30,31)32)17-25(26)28(24)38-22/h2-9,11-12,14,17,22,24,27-28,34H,10,13,15-16,18,33H2,1H3/t22-,24+,27+,28+/m1/s1
InChIKeyDHAGTCCZYWNXOA-OEZPAIJMSA-N
XLogP5.67
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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]-N-(2-aminoethyl)-4-methylbenzenesulfonamide with MolForge

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Related Compounds

((2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanamine
CID 45789422
2-(methylamino)-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)ethanesulfonamide
CID 46881540
3-amino-N-methyl-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)propane-1-sulfonamide
CID 46881541
N1-phenyl-N1-(((2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl)ethane-1,2-diamine
CID 46881581
1-((2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine
CID 46881627
3-(dimethylamino)-N-(((2R,4aS,5R,10bS)-9-isopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl)propane-1-sulfonamide
CID 46881664
(4aS,5R,10bS)-5-cyclohexyl-N-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide
CID 71655543
4-[4-[Phenyl-[2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]phenyl]morpholine
CID 46102631
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
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-[2-(dimethylamino)ethylamino]propane-1-sulfonamide
CID 11989095
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-(propan-2-ylamino)propane-1-sulfonamide
CID 11989096
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-(methylamino)propane-1-sulfonamide
CID 11989097

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]-N-(2-aminoethyl)-4-methylbenzenesulfonamide?
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]-N-(2-aminoethyl)-4-methylbenzenesulfonamide (CID 58956803) 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]-N-(2-aminoethyl)-4-methylbenzenesulfonamide.
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]-N-(2-aminoethyl)-4-methylbenzenesulfonamide?
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]-N-(2-aminoethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCN)C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)cc1.
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]-N-(2-aminoethyl)-4-methylbenzenesulfonamide?
The InChIKey is DHAGTCCZYWNXOA-OEZPAIJMSA-N. The full InChI is InChI=1S/C29H32F3N3O3S/c1-19-7-11-23(12-8-19)39(36,37)35(16-15-33)18-22-10-13-24-27(20-5-3-2-4-6-20)34-26-14-9-21(29(30,31)32)17-25(26)28(24)38-22/h2-9,11-12,14,17,22,24,27-28,34H,10,13,15-16,18,33H2,1H3/t22-,24+,27+,28+/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]-N-(2-aminoethyl)-4-methylbenzenesulfonamide?
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]-N-(2-aminoethyl)-4-methylbenzenesulfonamide has a molecular weight of 559.65 g/mol, XLogP of 5.67, 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)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 58956803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).