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-aminopropane-1-sulfonamide

C23H28F3N3O3S — CID 11989098

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]-3-aminopropane-1-sulfonamide
SMILESNCCCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C23H28F3N3O3S/c24-23(25,26)16-7-10-20-19(13-16)22-18(21(29-20)15-5-2-1-3-6-15)9-8-17(32-22)14-28-33(30,31)12-4-11-27/h1-3,5-7,10,13,17-18,21-22,28-29H,4,8-9,11-12,14,27H2/t17-,18+,21+,22+/m1/s1
InChIKeyDUTIGEAYJXAQLA-KSCDAYEDSA-N
MW483.56 g/mol
LogP3.98
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]-3-aminopropane-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-aminopropane-1-sulfonamide (PubChem CID 11989098) has the molecular formula C23H28F3N3O3S and a molecular weight of 483.56 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-aminopropane-1-sulfonamide.

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]-3-aminopropane-1-sulfonamide
PubChem CID11989098
Molecular FormulaC23H28F3N3O3S
Molecular Weight483.56 g/mol
Exact Mass483.18
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]-3-aminopropane-1-sulfonamide
SMILESNCCCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C23H28F3N3O3S/c24-23(25,26)16-7-10-20-19(13-16)22-18(21(29-20)15-5-2-1-3-6-15)9-8-17(32-22)14-28-33(30,31)12-4-11-27/h1-3,5-7,10,13,17-18,21-22,28-29H,4,8-9,11-12,14,27H2/t17-,18+,21+,22+/m1/s1
InChIKeyDUTIGEAYJXAQLA-KSCDAYEDSA-N
XLogP3.98
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.98
H-Bond Donors ≤ 53
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]-3-aminopropane-1-sulfonamide with MolForge

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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-aminopropane-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-aminopropane-1-sulfonamide (CID 11989098) 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-aminopropane-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-aminopropane-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-aminopropane-1-sulfonamide is NCCCS(=O)(=O)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-aminopropane-1-sulfonamide?
The InChIKey is DUTIGEAYJXAQLA-KSCDAYEDSA-N. The full InChI is InChI=1S/C23H28F3N3O3S/c24-23(25,26)16-7-10-20-19(13-16)22-18(21(29-20)15-5-2-1-3-6-15)9-8-17(32-22)14-28-33(30,31)12-4-11-27/h1-3,5-7,10,13,17-18,21-22,28-29H,4,8-9,11-12,14,27H2/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-aminopropane-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-aminopropane-1-sulfonamide has a molecular weight of 483.56 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 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]-3-aminopropane-1-sulfonamide is sourced from PubChem (CID 11989098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).