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

C24H34F3N3O3S2 — CID 143454374

IUPAC3-(dimethylamino)-N-[[9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propane-1-sulfonamide;3-methylthiophene
SMILESCN(C)CCCS(=O)(=O)NCC1CCC2CNc3ccc(C(F)(F)F)cc3C2O1.Cc1ccsc1
InChIInChI=1S/C19H28F3N3O3S.C5H6S/c1-25(2)8-3-9-29(26,27)24-12-15-6-4-13-11-23-17-7-5-14(19(20,21)22)10-16(17)18(13)28-15;1-5-2-3-6-4-5/h5,7,10,13,15,18,23-24H,3-4,6,8-9,11-12H2,1-2H3;2-4H,1H3
InChIKeyYXQBMOCTECCBRQ-UHFFFAOYSA-N
MW533.68 g/mol
LogP4.89
Rot. Bonds7

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

3-(dimethylamino)-N-[[9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propane-1-sulfonamide;3-methylthiophene (PubChem CID 143454374) has the molecular formula C24H34F3N3O3S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[[9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propane-1-sulfonamide;3-methylthiophene.

Molecular Properties

Compound Name3-(dimethylamino)-N-[[9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propane-1-sulfonamide;3-methylthiophene
PubChem CID143454374
Molecular FormulaC24H34F3N3O3S2
Molecular Weight533.68 g/mol
Exact Mass533.20
IUPAC Name3-(dimethylamino)-N-[[9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propane-1-sulfonamide;3-methylthiophene
SMILESCN(C)CCCS(=O)(=O)NCC1CCC2CNc3ccc(C(F)(F)F)cc3C2O1.Cc1ccsc1
InChIInChI=1S/C19H28F3N3O3S.C5H6S/c1-25(2)8-3-9-29(26,27)24-12-15-6-4-13-11-23-17-7-5-14(19(20,21)22)10-16(17)18(13)28-15;1-5-2-3-6-4-5/h5,7,10,13,15,18,23-24H,3-4,6,8-9,11-12H2,1-2H3;2-4H,1H3
InChIKeyYXQBMOCTECCBRQ-UHFFFAOYSA-N
XLogP4.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(dimethylamino)-N-[[9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propane-1-sulfonamide;3-methylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[[9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propane-1-sulfonamide;3-methylthiophene?
The IUPAC name of 3-(dimethylamino)-N-[[9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propane-1-sulfonamide;3-methylthiophene (CID 143454374) is 3-(dimethylamino)-N-[[9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propane-1-sulfonamide;3-methylthiophene.
What is the SMILES notation for 3-(dimethylamino)-N-[[9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propane-1-sulfonamide;3-methylthiophene?
The canonical SMILES for 3-(dimethylamino)-N-[[9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propane-1-sulfonamide;3-methylthiophene is CN(C)CCCS(=O)(=O)NCC1CCC2CNc3ccc(C(F)(F)F)cc3C2O1.Cc1ccsc1.
What is the InChIKey of 3-(dimethylamino)-N-[[9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propane-1-sulfonamide;3-methylthiophene?
The InChIKey is YXQBMOCTECCBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O3S.C5H6S/c1-25(2)8-3-9-29(26,27)24-12-15-6-4-13-11-23-17-7-5-14(19(20,21)22)10-16(17)18(13)28-15;1-5-2-3-6-4-5/h5,7,10,13,15,18,23-24H,3-4,6,8-9,11-12H2,1-2H3;2-4H,1H3.
What are the key properties of 3-(dimethylamino)-N-[[9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propane-1-sulfonamide;3-methylthiophene?
3-(dimethylamino)-N-[[9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propane-1-sulfonamide;3-methylthiophene has a molecular weight of 533.68 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[[9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propane-1-sulfonamide;3-methylthiophene is sourced from PubChem (CID 143454374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).