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

C23H30F3N3O3S2 — CID 59777937

IUPACN-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide
SMILESCN(C)CCCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccsc1
InChIInChI=1S/C23H30F3N3O3S2/c1-29(2)9-3-11-34(30,31)27-13-17-5-6-18-21(15-8-10-33-14-15)28-20-7-4-16(23(24,25)26)12-19(20)22(18)32-17/h4,7-8,10,12,14,17-18,21-22,27-28H,3,5-6,9,11,13H2,1-2H3/t17-,18+,21+,22+/m1/s1
InChIKeyBXLDWAUZDCNQAR-KSCDAYEDSA-N
MW517.64 g/mol
LogP4.64
Rot. Bonds8

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

N-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide (PubChem CID 59777937) has the molecular formula C23H30F3N3O3S2 and a molecular weight of 517.64 g/mol. Its IUPAC name is N-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide
PubChem CID59777937
Molecular FormulaC23H30F3N3O3S2
Molecular Weight517.64 g/mol
Exact Mass517.17
IUPAC NameN-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide
SMILESCN(C)CCCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccsc1
InChIInChI=1S/C23H30F3N3O3S2/c1-29(2)9-3-11-34(30,31)27-13-17-5-6-18-21(15-8-10-33-14-15)28-20-7-4-16(23(24,25)26)12-19(20)22(18)32-17/h4,7-8,10,12,14,17-18,21-22,27-28H,3,5-6,9,11,13H2,1-2H3/t17-,18+,21+,22+/m1/s1
InChIKeyBXLDWAUZDCNQAR-KSCDAYEDSA-N
XLogP4.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)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-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide?
The IUPAC name of N-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide (CID 59777937) is N-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide?
The canonical SMILES for N-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide is CN(C)CCCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccsc1.
What is the InChIKey of N-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide?
The InChIKey is BXLDWAUZDCNQAR-KSCDAYEDSA-N. The full InChI is InChI=1S/C23H30F3N3O3S2/c1-29(2)9-3-11-34(30,31)27-13-17-5-6-18-21(15-8-10-33-14-15)28-20-7-4-16(23(24,25)26)12-19(20)22(18)32-17/h4,7-8,10,12,14,17-18,21-22,27-28H,3,5-6,9,11,13H2,1-2H3/t17-,18+,21+,22+/m1/s1.
What are the key properties of N-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide?
N-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide has a molecular weight of 517.64 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide is sourced from PubChem (CID 59777937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).