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

C22H28F3N3O3S2 — CID 59777856

IUPACN-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(methylamino)propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1cccs1
InChIInChI=1S/C22H28F3N3O3S2/c1-26-9-3-11-33(29,30)27-13-15-6-7-16-20(19-4-2-10-32-19)28-18-8-5-14(22(23,24)25)12-17(18)21(16)31-15/h2,4-5,8,10,12,15-16,20-21,26-28H,3,6-7,9,11,13H2,1H3/t15-,16+,20-,21+/m1/s1
InChIKeyQAYYPQMYPITQHM-XTCWOQMQSA-N
MW503.61 g/mol
LogP4.30
Rot. Bonds8

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

N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(methylamino)propane-1-sulfonamide (PubChem CID 59777856) has the molecular formula C22H28F3N3O3S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(methylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(methylamino)propane-1-sulfonamide
PubChem CID59777856
Molecular FormulaC22H28F3N3O3S2
Molecular Weight503.61 g/mol
Exact Mass503.15
IUPAC NameN-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(methylamino)propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1cccs1
InChIInChI=1S/C22H28F3N3O3S2/c1-26-9-3-11-33(29,30)27-13-15-6-7-16-20(19-4-2-10-32-19)28-18-8-5-14(22(23,24)25)12-17(18)21(16)31-15/h2,4-5,8,10,12,15-16,20-21,26-28H,3,6-7,9,11,13H2,1H3/t15-,16+,20-,21+/m1/s1
InChIKeyQAYYPQMYPITQHM-XTCWOQMQSA-N
XLogP4.30
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(methylamino)propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(methylamino)propane-1-sulfonamide?
The IUPAC name of N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(methylamino)propane-1-sulfonamide (CID 59777856) is N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(methylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(methylamino)propane-1-sulfonamide?
The canonical SMILES for N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(methylamino)propane-1-sulfonamide is CNCCCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1cccs1.
What is the InChIKey of N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(methylamino)propane-1-sulfonamide?
The InChIKey is QAYYPQMYPITQHM-XTCWOQMQSA-N. The full InChI is InChI=1S/C22H28F3N3O3S2/c1-26-9-3-11-33(29,30)27-13-15-6-7-16-20(19-4-2-10-32-19)28-18-8-5-14(22(23,24)25)12-17(18)21(16)31-15/h2,4-5,8,10,12,15-16,20-21,26-28H,3,6-7,9,11,13H2,1H3/t15-,16+,20-,21+/m1/s1.
What are the key properties of N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(methylamino)propane-1-sulfonamide?
N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(methylamino)propane-1-sulfonamide has a molecular weight of 503.61 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(methylamino)propane-1-sulfonamide is sourced from PubChem (CID 59777856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).